(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)imino-5-phenylcyclohexan-1-one

C31H27NO3 — CID 135608875

IUPAC(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)imino-5-phenylcyclohexan-1-one
SMILESCOc1cccc(/N=C2\CC(c3ccccc3)CC(=O)\C2=C(\O)Cc2cccc3ccccc23)c1
InChIInChI=1S/C31H27NO3/c1-35-26-15-8-14-25(20-26)32-28-17-24(21-9-3-2-4-10-21)19-30(34)31(28)29(33)18-23-13-7-12-22-11-5-6-16-27(22)23/h2-16,20,24,33H,17-19H2,1H3/b31-29+,32-28+
InChIKeyOWBXFMJWGBWMDS-FUNWONRRSA-N
MW461.56 g/mol
LogP7.12
Rot. Bonds5

About (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)imino-5-phenylcyclohexan-1-one

(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)imino-5-phenylcyclohexan-1-one (PubChem CID 135608875) has the molecular formula C31H27NO3 and a molecular weight of 461.56 g/mol. Its IUPAC name is (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)imino-5-phenylcyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)imino-5-phenylcyclohexan-1-one
PubChem CID135608875
Molecular FormulaC31H27NO3
Molecular Weight461.56 g/mol
Exact Mass461.20
IUPAC Name(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)imino-5-phenylcyclohexan-1-one
SMILESCOc1cccc(/N=C2\CC(c3ccccc3)CC(=O)\C2=C(\O)Cc2cccc3ccccc23)c1
InChIInChI=1S/C31H27NO3/c1-35-26-15-8-14-25(20-26)32-28-17-24(21-9-3-2-4-10-21)19-30(34)31(28)29(33)18-23-13-7-12-22-11-5-6-16-27(22)23/h2-16,20,24,33H,17-19H2,1H3/b31-29+,32-28+
InChIKeyOWBXFMJWGBWMDS-FUNWONRRSA-N
XLogP7.12
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[4-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]phenyl]imino-5-phenylcyclohexan-1-one
CID 135608889
(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one
CID 135608838
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one
CID 135526210
2-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]acetic acid
CID 135910575
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]hexylimino]-5-phenylcyclohexan-1-one
CID 135526308
3-[3-hydroxy-3-[2-(3-methoxyphenyl)imino-6-oxo-4-phenylcyclohexylidene]propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540329
(2E)-2-(1-hydroxybutylidene)-3-naphthalen-2-ylimino-5-phenylcyclohexan-1-one
CID 135488377
(2E,5S)-2-(1-hydroxypentylidene)-3-(4-methoxyphenyl)imino-5-phenylcyclohexan-1-one
CID 135622882
(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5-phenylcyclohexan-1-one
CID 135900679
2-[[2-(1-hydroxypropylidene)-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid
CID 137186986
2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135526338
(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-methyliminocyclohexan-1-one
CID 135608827

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)imino-5-phenylcyclohexan-1-one?
The IUPAC name of (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)imino-5-phenylcyclohexan-1-one (CID 135608875) is (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)imino-5-phenylcyclohexan-1-one.
What is the SMILES notation for (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)imino-5-phenylcyclohexan-1-one?
The canonical SMILES for (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)imino-5-phenylcyclohexan-1-one is COc1cccc(/N=C2\CC(c3ccccc3)CC(=O)\C2=C(\O)Cc2cccc3ccccc23)c1.
What is the InChIKey of (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)imino-5-phenylcyclohexan-1-one?
The InChIKey is OWBXFMJWGBWMDS-FUNWONRRSA-N. The full InChI is InChI=1S/C31H27NO3/c1-35-26-15-8-14-25(20-26)32-28-17-24(21-9-3-2-4-10-21)19-30(34)31(28)29(33)18-23-13-7-12-22-11-5-6-16-27(22)23/h2-16,20,24,33H,17-19H2,1H3/b31-29+,32-28+.
What are the key properties of (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)imino-5-phenylcyclohexan-1-one?
(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)imino-5-phenylcyclohexan-1-one has a molecular weight of 461.56 g/mol, XLogP of 7.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)imino-5-phenylcyclohexan-1-one is sourced from PubChem (CID 135608875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).