5-[3-[(E)-2-[3-(4-chlorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-3-(hydroxymethyl)pentan-2-one;5-[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(4-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)pentan-2-one;3-(hydroxymethyl)-5-[3-[(E)-2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-methylpentan-2-one;3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one

C203H217ClF4O17 — CID 167601270

IUPAC5-[3-[(E)-2-[3-(4-chlorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-3-(hydroxymethyl)pentan-2-one;5-[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(4-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)pentan-2-one;3-(hydroxymethyl)-5-[3-[(E)-2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-methylpentan-2-one;3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one
SMILESCC(=O)C(C)(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3ccc(Cl)cc3)c2C)c1.CC(=O)C(C)(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3ccc(F)cc3)c2C)c1.CC(=O)C(C)(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3cccc(F)c3)c2C)c1.CC(=O)C(C)(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3ccccc3)c2C)c1.CC(=O)C(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3ccccc3F)c2C)c1.CC(=O)C(CO)CCc1ccc(F)c(/C=C/c2cccc(-c3ccc4c(c3)OCCO4)c2C)c1.COc1ccc(-c2cccc(/C=C/c3cc(CCC(C)(CO)C(C)=O)ccc3C)c2C)cc1
InChIInChI=1S/C30H34O3.C29H31ClO2.C29H29FO4.2C29H31FO2.C29H32O2.C28H29FO2/c1-21-9-10-24(17-18-30(4,20-31)23(3)32)19-27(21)12-11-25-7-6-8-29(22(25)2)26-13-15-28(33-5)16-14-26;1-20-8-9-23(16-17-29(4,19-31)22(3)32)18-26(20)11-10-24-6-5-7-28(21(24)2)25-12-14-27(30)15-13-25;1-19-22(4-3-5-26(19)23-11-13-28-29(17-23)34-15-14-33-28)9-10-24-16-21(7-12-27(24)30)6-8-25(18-31)20(2)32;1-20-11-12-23(15-16-29(4,19-31)22(3)32)17-25(20)14-13-24-7-6-10-28(21(24)2)26-8-5-9-27(30)18-26;1-20-8-9-23(16-17-29(4,19-31)22(3)32)18-26(20)11-10-24-6-5-7-28(21(24)2)25-12-14-27(30)15-13-25;1-21-13-14-24(17-18-29(4,20-30)23(3)31)19-27(21)16-15-25-11-8-12-28(22(25)2)26-9-6-5-7-10-26;1-19-11-12-22(13-14-25(18-30)21(3)31)17-24(19)16-15-23-7-6-9-26(20(23)2)27-8-4-5-10-28(27)29/h6-16,19,31H,17-18,20H2,1-5H3;5-15,18,31H,16-17,19H2,1-4H3;3-5,7,9-13,16-17,25,31H,6,8,14-15,18H2,1-2H3;5-14,17-18,31H,15-16,19H2,1-4H3;5-15,18,31H,16-17,19H2,1-4H3;5-16,19,30H,17-18,20H2,1-4H3;4-12,15-17,25,30H,13-14,18H2,1-3H3/b12-11+;11-10+;10-9+;14-13+;11-10+;2*16-15+
InChIKeyJTRRTAHTZSQJEI-KPWOYRRLSA-N
MW3040.40 g/mol
LogP46.53
Rot. Bonds57

About 5-[3-[(E)-2-[3-(4-chlorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-3-(hydroxymethyl)pentan-2-one;5-[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(4-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)pentan-2-one;3-(hydroxymethyl)-5-[3-[(E)-2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-methylpentan-2-one;3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one

5-[3-[(E)-2-[3-(4-chlorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-3-(hydroxymethyl)pentan-2-one;5-[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(4-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)pentan-2-one;3-(hydroxymethyl)-5-[3-[(E)-2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-methylpentan-2-one;3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one (PubChem CID 167601270) has the molecular formula C203H217ClF4O17 and a molecular weight of 3040.40 g/mol. Its IUPAC name is 5-[3-[(E)-2-[3-(4-chlorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-3-(hydroxymethyl)pentan-2-one;5-[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(4-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)pentan-2-one;3-(hydroxymethyl)-5-[3-[(E)-2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-methylpentan-2-one;3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one.

Molecular Properties

Compound Name5-[3-[(E)-2-[3-(4-chlorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-3-(hydroxymethyl)pentan-2-one;5-[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(4-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)pentan-2-one;3-(hydroxymethyl)-5-[3-[(E)-2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-methylpentan-2-one;3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one
PubChem CID167601270
Molecular FormulaC203H217ClF4O17
Molecular Weight3040.40 g/mol
Exact Mass3037.57
IUPAC Name5-[3-[(E)-2-[3-(4-chlorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-3-(hydroxymethyl)pentan-2-one;5-[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(4-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)pentan-2-one;3-(hydroxymethyl)-5-[3-[(E)-2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-methylpentan-2-one;3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one
SMILESCC(=O)C(C)(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3ccc(Cl)cc3)c2C)c1.CC(=O)C(C)(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3ccc(F)cc3)c2C)c1.CC(=O)C(C)(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3cccc(F)c3)c2C)c1.CC(=O)C(C)(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3ccccc3)c2C)c1.CC(=O)C(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3ccccc3F)c2C)c1.CC(=O)C(CO)CCc1ccc(F)c(/C=C/c2cccc(-c3ccc4c(c3)OCCO4)c2C)c1.COc1ccc(-c2cccc(/C=C/c3cc(CCC(C)(CO)C(C)=O)ccc3C)c2C)cc1
InChIInChI=1S/C30H34O3.C29H31ClO2.C29H29FO4.2C29H31FO2.C29H32O2.C28H29FO2/c1-21-9-10-24(17-18-30(4,20-31)23(3)32)19-27(21)12-11-25-7-6-8-29(22(25)2)26-13-15-28(33-5)16-14-26;1-20-8-9-23(16-17-29(4,19-31)22(3)32)18-26(20)11-10-24-6-5-7-28(21(24)2)25-12-14-27(30)15-13-25;1-19-22(4-3-5-26(19)23-11-13-28-29(17-23)34-15-14-33-28)9-10-24-16-21(7-12-27(24)30)6-8-25(18-31)20(2)32;1-20-11-12-23(15-16-29(4,19-31)22(3)32)17-25(20)14-13-24-7-6-10-28(21(24)2)26-8-5-9-27(30)18-26;1-20-8-9-23(16-17-29(4,19-31)22(3)32)18-26(20)11-10-24-6-5-7-28(21(24)2)25-12-14-27(30)15-13-25;1-21-13-14-24(17-18-29(4,20-30)23(3)31)19-27(21)16-15-25-11-8-12-28(22(25)2)26-9-6-5-7-10-26;1-19-11-12-22(13-14-25(18-30)21(3)31)17-24(19)16-15-23-7-6-9-26(20(23)2)27-8-4-5-10-28(27)29/h6-16,19,31H,17-18,20H2,1-5H3;5-15,18,31H,16-17,19H2,1-4H3;3-5,7,9-13,16-17,25,31H,6,8,14-15,18H2,1-2H3;5-14,17-18,31H,15-16,19H2,1-4H3;5-15,18,31H,16-17,19H2,1-4H3;5-16,19,30H,17-18,20H2,1-4H3;4-12,15-17,25,30H,13-14,18H2,1-3H3/b12-11+;11-10+;10-9+;14-13+;11-10+;2*16-15+
InChIKeyJTRRTAHTZSQJEI-KPWOYRRLSA-N
XLogP46.53
TPSA288.79 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds57
Heavy Atoms225
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003040.40
LogP ≤ 546.53
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 5-[3-[(E)-2-[3-(4-chlorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-3-(hydroxymethyl)pentan-2-one;5-[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(4-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)pentan-2-one;3-(hydroxymethyl)-5-[3-[(E)-2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-methylpentan-2-one;3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(E)-2-[3-(4-chlorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-3-(hydroxymethyl)pentan-2-one;5-[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(4-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)pentan-2-one;3-(hydroxymethyl)-5-[3-[(E)-2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-methylpentan-2-one;3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one?
The IUPAC name of 5-[3-[(E)-2-[3-(4-chlorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-3-(hydroxymethyl)pentan-2-one;5-[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(4-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)pentan-2-one;3-(hydroxymethyl)-5-[3-[(E)-2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-methylpentan-2-one;3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one (CID 167601270) is 5-[3-[(E)-2-[3-(4-chlorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-3-(hydroxymethyl)pentan-2-one;5-[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(4-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)pentan-2-one;3-(hydroxymethyl)-5-[3-[(E)-2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-methylpentan-2-one;3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one.
What is the SMILES notation for 5-[3-[(E)-2-[3-(4-chlorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-3-(hydroxymethyl)pentan-2-one;5-[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(4-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)pentan-2-one;3-(hydroxymethyl)-5-[3-[(E)-2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-methylpentan-2-one;3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one?
The canonical SMILES for 5-[3-[(E)-2-[3-(4-chlorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-3-(hydroxymethyl)pentan-2-one;5-[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(4-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)pentan-2-one;3-(hydroxymethyl)-5-[3-[(E)-2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-methylpentan-2-one;3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one is CC(=O)C(C)(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3ccc(Cl)cc3)c2C)c1.CC(=O)C(C)(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3ccc(F)cc3)c2C)c1.CC(=O)C(C)(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3cccc(F)c3)c2C)c1.CC(=O)C(C)(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3ccccc3)c2C)c1.CC(=O)C(CO)CCc1ccc(C)c(/C=C/c2cccc(-c3ccccc3F)c2C)c1.CC(=O)C(CO)CCc1ccc(F)c(/C=C/c2cccc(-c3ccc4c(c3)OCCO4)c2C)c1.COc1ccc(-c2cccc(/C=C/c3cc(CCC(C)(CO)C(C)=O)ccc3C)c2C)cc1.
What is the InChIKey of 5-[3-[(E)-2-[3-(4-chlorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-3-(hydroxymethyl)pentan-2-one;5-[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(4-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)pentan-2-one;3-(hydroxymethyl)-5-[3-[(E)-2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-methylpentan-2-one;3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one?
The InChIKey is JTRRTAHTZSQJEI-KPWOYRRLSA-N. The full InChI is InChI=1S/C30H34O3.C29H31ClO2.C29H29FO4.2C29H31FO2.C29H32O2.C28H29FO2/c1-21-9-10-24(17-18-30(4,20-31)23(3)32)19-27(21)12-11-25-7-6-8-29(22(25)2)26-13-15-28(33-5)16-14-26;1-20-8-9-23(16-17-29(4,19-31)22(3)32)18-26(20)11-10-24-6-5-7-28(21(24)2)25-12-14-27(30)15-13-25;1-19-22(4-3-5-26(19)23-11-13-28-29(17-23)34-15-14-33-28)9-10-24-16-21(7-12-27(24)30)6-8-25(18-31)20(2)32;1-20-11-12-23(15-16-29(4,19-31)22(3)32)17-25(20)14-13-24-7-6-10-28(21(24)2)26-8-5-9-27(30)18-26;1-20-8-9-23(16-17-29(4,19-31)22(3)32)18-26(20)11-10-24-6-5-7-28(21(24)2)25-12-14-27(30)15-13-25;1-21-13-14-24(17-18-29(4,20-30)23(3)31)19-27(21)16-15-25-11-8-12-28(22(25)2)26-9-6-5-7-10-26;1-19-11-12-22(13-14-25(18-30)21(3)31)17-24(19)16-15-23-7-6-9-26(20(23)2)27-8-4-5-10-28(27)29/h6-16,19,31H,17-18,20H2,1-5H3;5-15,18,31H,16-17,19H2,1-4H3;3-5,7,9-13,16-17,25,31H,6,8,14-15,18H2,1-2H3;5-14,17-18,31H,15-16,19H2,1-4H3;5-15,18,31H,16-17,19H2,1-4H3;5-16,19,30H,17-18,20H2,1-4H3;4-12,15-17,25,30H,13-14,18H2,1-3H3/b12-11+;11-10+;10-9+;14-13+;11-10+;2*16-15+.
What are the key properties of 5-[3-[(E)-2-[3-(4-chlorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-3-(hydroxymethyl)pentan-2-one;5-[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(4-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)pentan-2-one;3-(hydroxymethyl)-5-[3-[(E)-2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-methylpentan-2-one;3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one?
5-[3-[(E)-2-[3-(4-chlorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-3-(hydroxymethyl)pentan-2-one;5-[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(4-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)pentan-2-one;3-(hydroxymethyl)-5-[3-[(E)-2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-methylpentan-2-one;3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one has a molecular weight of 3040.40 g/mol, XLogP of 46.53, 57 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(E)-2-[3-(4-chlorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]ethenyl]-4-fluorophenyl]-3-(hydroxymethyl)pentan-2-one;5-[3-[(E)-2-[3-(3-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(4-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)-3-methylpentan-2-one;5-[3-[(E)-2-[3-(2-fluorophenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-(hydroxymethyl)pentan-2-one;3-(hydroxymethyl)-5-[3-[(E)-2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]-4-methylphenyl]-3-methylpentan-2-one;3-(hydroxymethyl)-3-methyl-5-[4-methyl-3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]pentan-2-one is sourced from PubChem (CID 167601270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).