[4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine

C49H52ClNO5 — CID 174805887

IUPAC[4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine
SMILESCC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1.CCN(CC)CCOc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H28ClNO.C23H24O4/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;1-16(24)26-21-12-8-19(9-13-21)23(18-6-4-3-5-7-18)20-10-14-22(15-11-20)27-17(2)25/h5-18H,3-4,19-20H2,1-2H3;8-15H,3-7H2,1-2H3/b26-25-;
InChIKeyUKBMPHVDXOYLQC-OQKDUQJOSA-N
MW770.41 g/mol
LogP11.87
Rot. Bonds13

About [4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine

[4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine (PubChem CID 174805887) has the molecular formula C49H52ClNO5 and a molecular weight of 770.41 g/mol. Its IUPAC name is [4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine.

Molecular Properties

Compound Name[4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine
PubChem CID174805887
Molecular FormulaC49H52ClNO5
Molecular Weight770.41 g/mol
Exact Mass769.35
IUPAC Name[4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine
SMILESCC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1.CCN(CC)CCOc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H28ClNO.C23H24O4/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;1-16(24)26-21-12-8-19(9-13-21)23(18-6-4-3-5-7-18)20-10-14-22(15-11-20)27-17(2)25/h5-18H,3-4,19-20H2,1-2H3;8-15H,3-7H2,1-2H3/b26-25-;
InChIKeyUKBMPHVDXOYLQC-OQKDUQJOSA-N
XLogP11.87
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.41
LogP ≤ 511.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;hydrobromide
CID 157036879
3-[(Z)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenol
CID 71494458
9-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylnonan-1-amine
CID 54293078
2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;molecular hydrogen
CID 159690868
2-[4-[(E)-2-chloro-2-(4-chlorophenyl)-1-phenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 71314728
3-[3-[(E)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]carbonyl-3-hydroxypentanedioic acid
CID 163928618
2-[4-[(Z)-1,2-diphenylprop-1-enyl]phenoxy]-N,N-diethylethanamine
CID 145071342
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 6263876
4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylbutan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 131720338
3-[4-[2-(diethylamino)ethoxy]phenyl]-2,3-diphenylprop-2-en-1-amine
CID 54115203
4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-dipropylbutan-1-amine
CID 85451941
3-[1-chloro-2-[4-[4-(diethylamino)butoxy]phenyl]-2-phenylethenyl]phenol
CID 54155366

Frequently Asked Questions

What is the IUPAC name of [4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine?
The IUPAC name of [4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine (CID 174805887) is [4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine.
What is the SMILES notation for [4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine?
The canonical SMILES for [4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine is CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1.CCN(CC)CCOc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine?
The InChIKey is UKBMPHVDXOYLQC-OQKDUQJOSA-N. The full InChI is InChI=1S/C26H28ClNO.C23H24O4/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23;1-16(24)26-21-12-8-19(9-13-21)23(18-6-4-3-5-7-18)20-10-14-22(15-11-20)27-17(2)25/h5-18H,3-4,19-20H2,1-2H3;8-15H,3-7H2,1-2H3/b26-25-;.
What are the key properties of [4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine?
[4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine has a molecular weight of 770.41 g/mol, XLogP of 11.87, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-acetyloxyphenyl)-cyclohexylidenemethyl]phenyl] acetate;2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine is sourced from PubChem (CID 174805887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).