(2E)-3-(2-hydroxyethylimino)-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one

C17H21NO3 — CID 135823341

IUPAC(2E)-3-(2-hydroxyethylimino)-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one
SMILESCC/C(O)=C1\C(=O)CC(c2ccccc2)C\C1=N/CCO
InChIInChI=1S/C17H21NO3/c1-2-15(20)17-14(18-8-9-19)10-13(11-16(17)21)12-6-4-3-5-7-12/h3-7,13,19-20H,2,8-11H2,1H3/b17-15+,18-14+
InChIKeyOVJZZJRZDLKEOT-LESFDKCYSA-N
MW287.36 g/mol
LogP2.79
Rot. Bonds4

About (2E)-3-(2-hydroxyethylimino)-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one

(2E)-3-(2-hydroxyethylimino)-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one (PubChem CID 135823341) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2E)-3-(2-hydroxyethylimino)-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one.

Molecular Properties

Compound Name(2E)-3-(2-hydroxyethylimino)-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one
PubChem CID135823341
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(2E)-3-(2-hydroxyethylimino)-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one
SMILESCC/C(O)=C1\C(=O)CC(c2ccccc2)C\C1=N/CCO
InChIInChI=1S/C17H21NO3/c1-2-15(20)17-14(18-8-9-19)10-13(11-16(17)21)12-6-4-3-5-7-12/h3-7,13,19-20H,2,8-11H2,1H3/b17-15+,18-14+
InChIKeyOVJZZJRZDLKEOT-LESFDKCYSA-N
XLogP2.79
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.79
H-Bond Donors ≤ 52
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'}

Analyze (2E)-3-(2-hydroxyethylimino)-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(3,4-diethoxyphenyl)ethylimino]-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one
CID 135527854
(2Z)-3-[2-(3,4-diethoxyphenyl)ethylimino]-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one
CID 137262386
2-[[2-(1-hydroxypropylidene)-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid
CID 137186986
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-[(3Z)-3-hydroxy-3-(2-oxo-4-phenyl-6-propyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135933121
2-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]acetic acid
CID 135910575
(2E)-2-(1-hydroxybutylidene)-3-naphthalen-2-ylimino-5-phenylcyclohexan-1-one
CID 135488377
3-[[(2Z)-2-[1-hydroxy-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid
CID 135627572
(2E,5S)-2-(1-hydroxypentylidene)-3-(4-methoxyphenyl)imino-5-phenylcyclohexan-1-one
CID 135622882
2-[6-[4-(2-hydroxyethyl)piperazin-1-yl]hexan-3-ylidene]-5-phenylcyclohexane-1,3-dione
CID 147395186
2-[[(5S)-2-[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutylidene]-3-oxo-5-phenylcyclohexylidene]amino]acetic acid
CID 136749205
(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

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(2-hydroxyethylimino)-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one?
The IUPAC name of (2E)-3-(2-hydroxyethylimino)-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one (CID 135823341) is (2E)-3-(2-hydroxyethylimino)-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one.
What is the SMILES notation for (2E)-3-(2-hydroxyethylimino)-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one?
The canonical SMILES for (2E)-3-(2-hydroxyethylimino)-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one is CC/C(O)=C1\C(=O)CC(c2ccccc2)C\C1=N/CCO.
What is the InChIKey of (2E)-3-(2-hydroxyethylimino)-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one?
The InChIKey is OVJZZJRZDLKEOT-LESFDKCYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-2-15(20)17-14(18-8-9-19)10-13(11-16(17)21)12-6-4-3-5-7-12/h3-7,13,19-20H,2,8-11H2,1H3/b17-15+,18-14+.
What are the key properties of (2E)-3-(2-hydroxyethylimino)-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one?
(2E)-3-(2-hydroxyethylimino)-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one has a molecular weight of 287.36 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(2-hydroxyethylimino)-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one is sourced from PubChem (CID 135823341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).