(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-fluoro-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2-methoxy-4-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid

C117H98Cl3F5O10 — CID 161462643

IUPAC(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-fluoro-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2-methoxy-4-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(\C1=C(Cl)c2ccccc2C1)c1ccc(/C=C/C(=O)O)cc1)c1ccc(C)cc1OC.CC/C(=C(\C1=C(F)c2ccccc2C1)c1ccc(/C=C/C(=O)O)cc1)c1ccc(F)cc1Cl.CC/C(=C(\C1=Cc2ccccc2C1)c1ccc(/C=C/C(=O)O)cc1)c1ccc(C)cc1Cl.CC/C(=C(\C1=Cc2ccccc2C1)c1ccc(/C=C/C(=O)O)cc1)c1ccc(OC)cc1C(F)(F)F
InChIInChI=1S/C30H27ClO3.C30H25F3O3.C29H25ClO2.C28H21ClF2O2/c1-4-23(25-15-9-19(2)17-27(25)34-3)29(21-13-10-20(11-14-21)12-16-28(32)33)26-18-22-7-5-6-8-24(22)30(26)31;1-3-25(26-14-13-24(36-2)18-27(26)30(31,32)33)29(23-16-21-6-4-5-7-22(21)17-23)20-11-8-19(9-12-20)10-15-28(34)35;1-3-25(26-14-8-19(2)16-27(26)30)29(24-17-22-6-4-5-7-23(22)18-24)21-12-9-20(10-13-21)11-15-28(31)32;1-2-21(23-13-12-20(30)16-25(23)29)27(18-10-7-17(8-11-18)9-14-26(32)33)24-15-19-5-3-4-6-22(19)28(24)31/h5-17H,4,18H2,1-3H3,(H,32,33);4-16,18H,3,17H2,1-2H3,(H,34,35);4-17H,3,18H2,1-2H3,(H,31,32);3-14,16H,2,15H2,1H3,(H,32,33)/b16-12+,29-23+;15-10+,29-25+;15-11+,29-25+;14-9+,27-21+
InChIKeyWCAAWDGDNHZFBC-BZDJOTLOSA-N
MW1865.41 g/mol
LogP30.94
Rot. Bonds26

About (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-fluoro-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2-methoxy-4-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-fluoro-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2-methoxy-4-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 161462643) has the molecular formula C117H98Cl3F5O10 and a molecular weight of 1865.41 g/mol. Its IUPAC name is (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-fluoro-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2-methoxy-4-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-fluoro-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2-methoxy-4-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
PubChem CID161462643
Molecular FormulaC117H98Cl3F5O10
Molecular Weight1865.41 g/mol
Exact Mass1862.61
IUPAC Name(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-fluoro-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2-methoxy-4-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid
SMILESCC/C(=C(\C1=C(Cl)c2ccccc2C1)c1ccc(/C=C/C(=O)O)cc1)c1ccc(C)cc1OC.CC/C(=C(\C1=C(F)c2ccccc2C1)c1ccc(/C=C/C(=O)O)cc1)c1ccc(F)cc1Cl.CC/C(=C(\C1=Cc2ccccc2C1)c1ccc(/C=C/C(=O)O)cc1)c1ccc(C)cc1Cl.CC/C(=C(\C1=Cc2ccccc2C1)c1ccc(/C=C/C(=O)O)cc1)c1ccc(OC)cc1C(F)(F)F
InChIInChI=1S/C30H27ClO3.C30H25F3O3.C29H25ClO2.C28H21ClF2O2/c1-4-23(25-15-9-19(2)17-27(25)34-3)29(21-13-10-20(11-14-21)12-16-28(32)33)26-18-22-7-5-6-8-24(22)30(26)31;1-3-25(26-14-13-24(36-2)18-27(26)30(31,32)33)29(23-16-21-6-4-5-7-22(21)17-23)20-11-8-19(9-12-20)10-15-28(34)35;1-3-25(26-14-8-19(2)16-27(26)30)29(24-17-22-6-4-5-7-23(22)18-24)21-12-9-20(10-13-21)11-15-28(31)32;1-2-21(23-13-12-20(30)16-25(23)29)27(18-10-7-17(8-11-18)9-14-26(32)33)24-15-19-5-3-4-6-22(19)28(24)31/h5-17H,4,18H2,1-3H3,(H,32,33);4-16,18H,3,17H2,1-2H3,(H,34,35);4-17H,3,18H2,1-2H3,(H,31,32);3-14,16H,2,15H2,1H3,(H,32,33)/b16-12+,29-23+;15-10+,29-25+;15-11+,29-25+;14-9+,27-21+
InChIKeyWCAAWDGDNHZFBC-BZDJOTLOSA-N
XLogP30.94
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms135
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001865.41
LogP ≤ 530.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-fluoro-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2-methoxy-4-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 161419903
(E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 157434237
(E)-3-[4-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid iodide
CID 157434236
(E)-3-[4-[(E)-2-(2-chloro-4-methylphenyl)-1-(3-methyl-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 161121134
(E)-3-[4-[(E)-2-(2-chloro-4-methoxyphenyl)-1-[3-[(Z)-hydrazinylidenemethyl]phenyl]but-1-enyl]phenyl]prop-2-enoic acid
CID 88587559
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-chloro-1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 137445449
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(1H-indol-2-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 137445450
6-[[5-[(Z)-2-(2-chloro-4-fluorophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]hex-1-en-3-one
CID 163786202
3-[4-[1-(1,3-benzothiazol-5-yl)-2-(2-chloro-4-fluorophenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66803244
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-[1-(2-methylpropanoyl)indazol-5-yl]but-1-enyl]phenyl]prop-2-enoic acid
CID 66806701
3-[4-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793336
3-[4-[(Z)-2-(2-fluoro-4-methoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66799658

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-fluoro-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2-methoxy-4-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-fluoro-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2-methoxy-4-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid (CID 161462643) is (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-fluoro-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2-methoxy-4-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-fluoro-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2-methoxy-4-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-fluoro-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2-methoxy-4-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid is CC/C(=C(\C1=C(Cl)c2ccccc2C1)c1ccc(/C=C/C(=O)O)cc1)c1ccc(C)cc1OC.CC/C(=C(\C1=C(F)c2ccccc2C1)c1ccc(/C=C/C(=O)O)cc1)c1ccc(F)cc1Cl.CC/C(=C(\C1=Cc2ccccc2C1)c1ccc(/C=C/C(=O)O)cc1)c1ccc(C)cc1Cl.CC/C(=C(\C1=Cc2ccccc2C1)c1ccc(/C=C/C(=O)O)cc1)c1ccc(OC)cc1C(F)(F)F.
What is the InChIKey of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-fluoro-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2-methoxy-4-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid?
The InChIKey is WCAAWDGDNHZFBC-BZDJOTLOSA-N. The full InChI is InChI=1S/C30H27ClO3.C30H25F3O3.C29H25ClO2.C28H21ClF2O2/c1-4-23(25-15-9-19(2)17-27(25)34-3)29(21-13-10-20(11-14-21)12-16-28(32)33)26-18-22-7-5-6-8-24(22)30(26)31;1-3-25(26-14-13-24(36-2)18-27(26)30(31,32)33)29(23-16-21-6-4-5-7-22(21)17-23)20-11-8-19(9-12-20)10-15-28(34)35;1-3-25(26-14-8-19(2)16-27(26)30)29(24-17-22-6-4-5-7-23(22)18-24)21-12-9-20(10-13-21)11-15-28(31)32;1-2-21(23-13-12-20(30)16-25(23)29)27(18-10-7-17(8-11-18)9-14-26(32)33)24-15-19-5-3-4-6-22(19)28(24)31/h5-17H,4,18H2,1-3H3,(H,32,33);4-16,18H,3,17H2,1-2H3,(H,34,35);4-17H,3,18H2,1-2H3,(H,31,32);3-14,16H,2,15H2,1H3,(H,32,33)/b16-12+,29-23+;15-10+,29-25+;15-11+,29-25+;14-9+,27-21+.
What are the key properties of (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-fluoro-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2-methoxy-4-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-fluoro-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2-methoxy-4-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 1865.41 g/mol, XLogP of 30.94, 26 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-2-(2-chloro-4-fluorophenyl)-1-(3-fluoro-1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2-methoxy-4-methylphenyl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-2-(2-chloro-4-methylphenyl)-1-(1H-inden-2-yl)but-1-enyl]phenyl]prop-2-enoic acid;(E)-3-[4-[(Z)-1-(1H-inden-2-yl)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 161462643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).