(2Z,6E)-4-methyl-2,6-bis[(4-phenylmethoxyphenyl)methylidene]cyclohexan-1-one

C35H32O3 — CID 17386127

IUPAC(2Z,6E)-4-methyl-2,6-bis[(4-phenylmethoxyphenyl)methylidene]cyclohexan-1-one
SMILESCC1C/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)C1
InChIInChI=1S/C35H32O3/c1-26-20-31(22-27-12-16-33(17-13-27)37-24-29-8-4-2-5-9-29)35(36)32(21-26)23-28-14-18-34(19-15-28)38-25-30-10-6-3-7-11-30/h2-19,22-23,26H,20-21,24-25H2,1H3/b31-22-,32-23+
InChIKeyASXHVOZQFIUVSQ-WQUWKMJHSA-N
MW500.64 g/mol
LogP8.31
Rot. Bonds8

About (2Z,6E)-4-methyl-2,6-bis[(4-phenylmethoxyphenyl)methylidene]cyclohexan-1-one

(2Z,6E)-4-methyl-2,6-bis[(4-phenylmethoxyphenyl)methylidene]cyclohexan-1-one (PubChem CID 17386127) has the molecular formula C35H32O3 and a molecular weight of 500.64 g/mol. Its IUPAC name is (2Z,6E)-4-methyl-2,6-bis[(4-phenylmethoxyphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2Z,6E)-4-methyl-2,6-bis[(4-phenylmethoxyphenyl)methylidene]cyclohexan-1-one
PubChem CID17386127
Molecular FormulaC35H32O3
Molecular Weight500.64 g/mol
Exact Mass500.24
IUPAC Name(2Z,6E)-4-methyl-2,6-bis[(4-phenylmethoxyphenyl)methylidene]cyclohexan-1-one
SMILESCC1C/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)C1
InChIInChI=1S/C35H32O3/c1-26-20-31(22-27-12-16-33(17-13-27)37-24-29-8-4-2-5-9-29)35(36)32(21-26)23-28-14-18-34(19-15-28)38-25-30-10-6-3-7-11-30/h2-19,22-23,26H,20-21,24-25H2,1H3/b31-22-,32-23+
InChIKeyASXHVOZQFIUVSQ-WQUWKMJHSA-N
XLogP8.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,6-bis[(4-fluorophenyl)methylidene]-4-methylcyclohexan-1-one
CID 3564829
1-(cyclohexa-2,4-dien-1-ylidenemethyl)-4-phenylmethoxybenzene
CID 152609738
1,3-dimethyl-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2261786
(2Z,6E)-2,6-bis[(4-tert-butylphenyl)methylidene]-4-methylcyclohexan-1-one
CID 17370191
(5E)-2-methyl-5-[(4-phenylmethoxyphenyl)methylidene]-3H-pyrrol-4-one
CID 6508826
(3E)-5-[(4-methoxyphenoxy)methyl]-5-(phenylmethoxymethyl)-3-[(4-phenylmethoxyphenyl)methylidene]oxolan-2-one
CID 11685237
(3Z,5Z)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
CID 6966481
(2E,6E)-4-methyl-2,6-bis[[4-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylidene]cyclohexan-1-one
CID 102583657
(4Z)-2-amino-3-methyl-4-[(4-phenylmethoxyphenyl)methylidene]-1H-imidazol-3-ium-5-one
CID 7524169
(2Z,6E)-2,6-bis[[4-(diethylamino)phenyl]methylidene]-4-methylcyclohexan-1-one
CID 2304864
5-phenyl-3-[(4-phenylmethoxyphenyl)methylidene]furan-2-one
CID 3664986
(5Z)-2-(2,6-dimethylmorpholin-4-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 6079057

Frequently Asked Questions

What is the IUPAC name of (2Z,6E)-4-methyl-2,6-bis[(4-phenylmethoxyphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of (2Z,6E)-4-methyl-2,6-bis[(4-phenylmethoxyphenyl)methylidene]cyclohexan-1-one (CID 17386127) is (2Z,6E)-4-methyl-2,6-bis[(4-phenylmethoxyphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2Z,6E)-4-methyl-2,6-bis[(4-phenylmethoxyphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2Z,6E)-4-methyl-2,6-bis[(4-phenylmethoxyphenyl)methylidene]cyclohexan-1-one is CC1C/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)C1.
What is the InChIKey of (2Z,6E)-4-methyl-2,6-bis[(4-phenylmethoxyphenyl)methylidene]cyclohexan-1-one?
The InChIKey is ASXHVOZQFIUVSQ-WQUWKMJHSA-N. The full InChI is InChI=1S/C35H32O3/c1-26-20-31(22-27-12-16-33(17-13-27)37-24-29-8-4-2-5-9-29)35(36)32(21-26)23-28-14-18-34(19-15-28)38-25-30-10-6-3-7-11-30/h2-19,22-23,26H,20-21,24-25H2,1H3/b31-22-,32-23+.
What are the key properties of (2Z,6E)-4-methyl-2,6-bis[(4-phenylmethoxyphenyl)methylidene]cyclohexan-1-one?
(2Z,6E)-4-methyl-2,6-bis[(4-phenylmethoxyphenyl)methylidene]cyclohexan-1-one has a molecular weight of 500.64 g/mol, XLogP of 8.31, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E)-4-methyl-2,6-bis[(4-phenylmethoxyphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 17386127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).