(E)-1-[(1S,2R,6R)-2-hydroxy-2,4-bis(4-methoxyphenyl)-6-phenylcyclohex-3-en-1-yl]-3-phenylprop-2-en-1-one

C35H32O4 — CID 51722306

IUPAC(E)-1-[(1S,2R,6R)-2-hydroxy-2,4-bis(4-methoxyphenyl)-6-phenylcyclohex-3-en-1-yl]-3-phenylprop-2-en-1-one
SMILESCOc1ccc(C2=C[C@](O)(c3ccc(OC)cc3)[C@@H](C(=O)/C=C/c3ccccc3)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C35H32O4/c1-38-30-18-14-26(15-19-30)28-23-32(27-11-7-4-8-12-27)34(33(36)22-13-25-9-5-3-6-10-25)35(37,24-28)29-16-20-31(39-2)21-17-29/h3-22,24,32,34,37H,23H2,1-2H3/b22-13+/t32-,34+,35-/m0/s1
InChIKeyWRBYXBXOFDTHRD-IACXWYQSSA-N
MW516.64 g/mol
LogP7.06
Rot. Bonds8

About (E)-1-[(1S,2R,6R)-2-hydroxy-2,4-bis(4-methoxyphenyl)-6-phenylcyclohex-3-en-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[(1S,2R,6R)-2-hydroxy-2,4-bis(4-methoxyphenyl)-6-phenylcyclohex-3-en-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 51722306) has the molecular formula C35H32O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is (E)-1-[(1S,2R,6R)-2-hydroxy-2,4-bis(4-methoxyphenyl)-6-phenylcyclohex-3-en-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1S,2R,6R)-2-hydroxy-2,4-bis(4-methoxyphenyl)-6-phenylcyclohex-3-en-1-yl]-3-phenylprop-2-en-1-one
PubChem CID51722306
Molecular FormulaC35H32O4
Molecular Weight516.64 g/mol
Exact Mass516.23
IUPAC Name(E)-1-[(1S,2R,6R)-2-hydroxy-2,4-bis(4-methoxyphenyl)-6-phenylcyclohex-3-en-1-yl]-3-phenylprop-2-en-1-one
SMILESCOc1ccc(C2=C[C@](O)(c3ccc(OC)cc3)[C@@H](C(=O)/C=C/c3ccccc3)[C@H](c3ccccc3)C2)cc1
InChIInChI=1S/C35H32O4/c1-38-30-18-14-26(15-19-30)28-23-32(27-11-7-4-8-12-27)34(33(36)22-13-25-9-5-3-6-10-25)35(37,24-28)29-16-20-31(39-2)21-17-29/h3-22,24,32,34,37H,23H2,1-2H3/b22-13+/t32-,34+,35-/m0/s1
InChIKeyWRBYXBXOFDTHRD-IACXWYQSSA-N
XLogP7.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[(1S,2R,6R)-2-hydroxy-2,4-bis(4-methoxyphenyl)-6-phenylcyclohex-3-en-1-yl]-3-phenylprop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-(4-methoxyphenyl)-4-nitro-5-phenyl-2-(3-phenylprop-2-enoyl)cyclohexan-1-one
CID 67249684
[(1S,2R,6R)-2-hydroxy-2,4,6-tris(4-methoxyphenyl)-6-methylcyclohex-3-en-1-yl]-(4-methoxyphenyl)methanone
CID 124724468
(E)-3-(4-methoxyphenyl)prop-2-enoyl chloride;toluene
CID 118117364
1-(3,5-diphenylcyclopent-2-en-1-yl)-4-methoxybenzene
CID 78120587
(E)-1-[1-ethyl-4-hydroxy-1-methyl-4-[(E)-2-phenylethenyl]piperidin-1-ium-3-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 102317524
1-methoxy-4-[5-phenyl-3-[(E)-2-phenylethenyl]cyclopent-2-en-1-yl]benzene
CID 135006642
4-(4-methoxyphenyl)-6,6-dimethyl-2-phenyl-2,3-dihydropyran
CID 154712619
(E)-3-(4-methoxyphenyl)-N-(1-phenylcyclobutyl)prop-2-enamide
CID 25470093
1-[4-(4-methoxyphenyl)triazol-1-yl]-3-phenylprop-2-en-1-one
CID 176914126
(E)-1-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
CID 7390968
(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methylcyclopropane
CID 67564177
ethyl (1R,6S)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate;ethyl (1S,6R)-6-(4-methoxyphenyl)-2-oxo-4-phenylcyclohex-3-ene-1-carboxylate
CID 139084600

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1S,2R,6R)-2-hydroxy-2,4-bis(4-methoxyphenyl)-6-phenylcyclohex-3-en-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[(1S,2R,6R)-2-hydroxy-2,4-bis(4-methoxyphenyl)-6-phenylcyclohex-3-en-1-yl]-3-phenylprop-2-en-1-one (CID 51722306) is (E)-1-[(1S,2R,6R)-2-hydroxy-2,4-bis(4-methoxyphenyl)-6-phenylcyclohex-3-en-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(1S,2R,6R)-2-hydroxy-2,4-bis(4-methoxyphenyl)-6-phenylcyclohex-3-en-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(1S,2R,6R)-2-hydroxy-2,4-bis(4-methoxyphenyl)-6-phenylcyclohex-3-en-1-yl]-3-phenylprop-2-en-1-one is COc1ccc(C2=C[C@](O)(c3ccc(OC)cc3)[C@@H](C(=O)/C=C/c3ccccc3)[C@H](c3ccccc3)C2)cc1.
What is the InChIKey of (E)-1-[(1S,2R,6R)-2-hydroxy-2,4-bis(4-methoxyphenyl)-6-phenylcyclohex-3-en-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is WRBYXBXOFDTHRD-IACXWYQSSA-N. The full InChI is InChI=1S/C35H32O4/c1-38-30-18-14-26(15-19-30)28-23-32(27-11-7-4-8-12-27)34(33(36)22-13-25-9-5-3-6-10-25)35(37,24-28)29-16-20-31(39-2)21-17-29/h3-22,24,32,34,37H,23H2,1-2H3/b22-13+/t32-,34+,35-/m0/s1.
What are the key properties of (E)-1-[(1S,2R,6R)-2-hydroxy-2,4-bis(4-methoxyphenyl)-6-phenylcyclohex-3-en-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(1S,2R,6R)-2-hydroxy-2,4-bis(4-methoxyphenyl)-6-phenylcyclohex-3-en-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 516.64 g/mol, XLogP of 7.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1S,2R,6R)-2-hydroxy-2,4-bis(4-methoxyphenyl)-6-phenylcyclohex-3-en-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 51722306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).