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

C24H21NO2 — CID 135900679

IUPAC(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5-phenylcyclohexan-1-one
SMILES[H]/N=C1\CC(c2ccccc2)CC(=O)\C1=C(\O)Cc1cccc2ccccc12
InChIInChI=1S/C24H21NO2/c25-21-13-19(16-7-2-1-3-8-16)15-23(27)24(21)22(26)14-18-11-6-10-17-9-4-5-12-20(17)18/h1-12,19,25-26H,13-15H2/b24-22+,25-21+
InChIKeyHRJRCLFVPLWLLZ-AORRCUJUSA-N
MW355.44 g/mol
LogP5.36
Rot. Bonds3

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

(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5-phenylcyclohexan-1-one (PubChem CID 135900679) has the molecular formula C24H21NO2 and a molecular weight of 355.44 g/mol. Its IUPAC name is (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5-phenylcyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5-phenylcyclohexan-1-one
PubChem CID135900679
Molecular FormulaC24H21NO2
Molecular Weight355.44 g/mol
Exact Mass355.16
IUPAC Name(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5-phenylcyclohexan-1-one
SMILES[H]/N=C1\CC(c2ccccc2)CC(=O)\C1=C(\O)Cc1cccc2ccccc12
InChIInChI=1S/C24H21NO2/c25-21-13-19(16-7-2-1-3-8-16)15-23(27)24(21)22(26)14-18-11-6-10-17-9-4-5-12-20(17)18/h1-12,19,25-26H,13-15H2/b24-22+,25-21+
InChIKeyHRJRCLFVPLWLLZ-AORRCUJUSA-N
XLogP5.36
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.44
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
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
(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)imino-5-phenylcyclohexan-1-one
CID 135608875
3-[(3Z)-3-hydroxy-3-(2-imino-6-oxo-4-phenylcyclohexylidene)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
CID 135896115
(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-methyliminocyclohexan-1-one
CID 135608827
(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one
CID 135608790
acetic acid;2-naphthalen-1-ylacetic acid
CID 67744523
(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexylimino]cyclohexan-1-one
CID 135608858
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-propan-2-yliminocyclohexan-1-one
CID 135526202
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexylimino]cyclohexan-1-one
CID 135526230
tetrakis(2-naphthalen-1-ylacetic acid);samarium
CID 175232376

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5-phenylcyclohexan-1-one?
The IUPAC name of (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5-phenylcyclohexan-1-one (CID 135900679) is (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5-phenylcyclohexan-1-one.
What is the SMILES notation for (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5-phenylcyclohexan-1-one?
The canonical SMILES for (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5-phenylcyclohexan-1-one is [H]/N=C1\CC(c2ccccc2)CC(=O)\C1=C(\O)Cc1cccc2ccccc12.
What is the InChIKey of (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5-phenylcyclohexan-1-one?
The InChIKey is HRJRCLFVPLWLLZ-AORRCUJUSA-N. The full InChI is InChI=1S/C24H21NO2/c25-21-13-19(16-7-2-1-3-8-16)15-23(27)24(21)22(26)14-18-11-6-10-17-9-4-5-12-20(17)18/h1-12,19,25-26H,13-15H2/b24-22+,25-21+.
What are the key properties of (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5-phenylcyclohexan-1-one?
(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5-phenylcyclohexan-1-one has a molecular weight of 355.44 g/mol, XLogP of 5.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5-phenylcyclohexan-1-one is sourced from PubChem (CID 135900679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).