(E)-3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-4-(1,3,4-trimethylcyclohexyl)but-3-en-2-one

C27H33ClO2 — CID 70308538

IUPAC(E)-3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-4-(1,3,4-trimethylcyclohexyl)but-3-en-2-one
SMILESCC(=O)/C(=C(/O)C1(C)CCC(C)C(C)C1)c1cc(C)c(-c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C27H33ClO2/c1-16-11-12-27(6,15-19(16)4)26(30)25(20(5)29)24-14-17(2)23(13-18(24)3)21-7-9-22(28)10-8-21/h7-10,13-14,16,19,30H,11-12,15H2,1-6H3/b26-25-
InChIKeySJRGVELQVKALMD-QPLCGJKRSA-N
MW425.01 g/mol
LogP7.94
Rot. Bonds4

About (E)-3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-4-(1,3,4-trimethylcyclohexyl)but-3-en-2-one

(E)-3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-4-(1,3,4-trimethylcyclohexyl)but-3-en-2-one (PubChem CID 70308538) has the molecular formula C27H33ClO2 and a molecular weight of 425.01 g/mol. Its IUPAC name is (E)-3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-4-(1,3,4-trimethylcyclohexyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-4-(1,3,4-trimethylcyclohexyl)but-3-en-2-one
PubChem CID70308538
Molecular FormulaC27H33ClO2
Molecular Weight425.01 g/mol
Exact Mass424.22
IUPAC Name(E)-3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-4-(1,3,4-trimethylcyclohexyl)but-3-en-2-one
SMILESCC(=O)/C(=C(/O)C1(C)CCC(C)C(C)C1)c1cc(C)c(-c2ccc(Cl)cc2)cc1C
InChIInChI=1S/C27H33ClO2/c1-16-11-12-27(6,15-19(16)4)26(30)25(20(5)29)24-14-17(2)23(13-18(24)3)21-7-9-22(28)10-8-21/h7-10,13-14,16,19,30H,11-12,15H2,1-6H3/b26-25-
InChIKeySJRGVELQVKALMD-QPLCGJKRSA-N
XLogP7.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.01
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-bromo-5-chloro-2-methylphenyl)-4-hydroxy-4-(5-methyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)but-3-en-2-one
CID 70305699
(E)-3-(4-bromo-2-chloro-5-methylphenyl)-4-hydroxy-4-(1-methylcyclohexyl)but-3-en-2-one
CID 70308040
4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]benzoic acid
CID 154692263
5-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-2-methylbenzamide
CID 82883323
2,5-dimethyl-4-phenylbenzamide
CID 174491618
5-(3-chloro-4-fluorophenyl)-2,4-dimethylbenzoic acid
CID 107515684
4-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzamide
CID 62527504
methyl 4-(4-chlorophenyl)-3-methylbenzoate
CID 58610225
4-(4-chlorophenyl)-2,5-dimethylaniline
CID 23381822
(5-chloro-2-methylphenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 115784636
2-fluoro-5-(2,4,5-trimethylphenyl)benzoic acid
CID 64984855
4-chloro-N-(3,3-dimethylcyclopentyl)benzamide
CID 91506548

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-4-(1,3,4-trimethylcyclohexyl)but-3-en-2-one?
The IUPAC name of (E)-3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-4-(1,3,4-trimethylcyclohexyl)but-3-en-2-one (CID 70308538) is (E)-3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-4-(1,3,4-trimethylcyclohexyl)but-3-en-2-one.
What is the SMILES notation for (E)-3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-4-(1,3,4-trimethylcyclohexyl)but-3-en-2-one?
The canonical SMILES for (E)-3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-4-(1,3,4-trimethylcyclohexyl)but-3-en-2-one is CC(=O)/C(=C(/O)C1(C)CCC(C)C(C)C1)c1cc(C)c(-c2ccc(Cl)cc2)cc1C.
What is the InChIKey of (E)-3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-4-(1,3,4-trimethylcyclohexyl)but-3-en-2-one?
The InChIKey is SJRGVELQVKALMD-QPLCGJKRSA-N. The full InChI is InChI=1S/C27H33ClO2/c1-16-11-12-27(6,15-19(16)4)26(30)25(20(5)29)24-14-17(2)23(13-18(24)3)21-7-9-22(28)10-8-21/h7-10,13-14,16,19,30H,11-12,15H2,1-6H3/b26-25-.
What are the key properties of (E)-3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-4-(1,3,4-trimethylcyclohexyl)but-3-en-2-one?
(E)-3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-4-(1,3,4-trimethylcyclohexyl)but-3-en-2-one has a molecular weight of 425.01 g/mol, XLogP of 7.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-chlorophenyl)-2,5-dimethylphenyl]-4-hydroxy-4-(1,3,4-trimethylcyclohexyl)but-3-en-2-one is sourced from PubChem (CID 70308538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).