3-[2-(3,4-diethoxyphenyl)ethylimino]-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one

C27H33NO4 — CID 135527854

IUPAC3-[2-(3,4-diethoxyphenyl)ethylimino]-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one
SMILESCCOc1ccc(CC/N=C2\CC(c3ccccc3)CC(=O)C2=C(O)CC)cc1OCC
InChIInChI=1S/C27H33NO4/c1-4-23(29)27-22(17-21(18-24(27)30)20-10-8-7-9-11-20)28-15-14-19-12-13-25(31-5-2)26(16-19)32-6-3/h7-13,16,21,29H,4-6,14-15,17-18H2,1-3H3/b27-23?,28-22+
InChIKeyYPMXVKNSBXDSLW-MJLHFGOESA-N
MW435.56 g/mol
LogP5.84
Rot. Bonds9

About 3-[2-(3,4-diethoxyphenyl)ethylimino]-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one

3-[2-(3,4-diethoxyphenyl)ethylimino]-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one (PubChem CID 135527854) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is 3-[2-(3,4-diethoxyphenyl)ethylimino]-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one.

Molecular Properties

Compound Name3-[2-(3,4-diethoxyphenyl)ethylimino]-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one
PubChem CID135527854
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name3-[2-(3,4-diethoxyphenyl)ethylimino]-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one
SMILESCCOc1ccc(CC/N=C2\CC(c3ccccc3)CC(=O)C2=C(O)CC)cc1OCC
InChIInChI=1S/C27H33NO4/c1-4-23(29)27-22(17-21(18-24(27)30)20-10-8-7-9-11-20)28-15-14-19-12-13-25(31-5-2)26(16-19)32-6-3/h7-13,16,21,29H,4-6,14-15,17-18H2,1-3H3/b27-23?,28-22+
InChIKeyYPMXVKNSBXDSLW-MJLHFGOESA-N
XLogP5.84
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2Z)-3-[2-(3,4-diethoxyphenyl)ethylimino]-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one
CID 137262386
(2E)-3-(2-hydroxyethylimino)-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one
CID 135823341
3-[(3Z)-3-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135627380
2-[[2-(1-hydroxypropylidene)-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid
CID 137186986
2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione
CID 7370063
2-(1-hydroxypentylidene)-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]-5-phenylcyclohexan-1-one
CID 135456935
3-[(3Z)-3-hydroxy-3-(2-oxo-4-phenyl-6-propyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135933121
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-[[(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
methyl (4R,7R)-4-(3,4-diethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51561321
6-(3,4-diethoxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063595
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-phenylpyrrolidin-2-imine;phosphoric acid
CID 24834595

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-diethoxyphenyl)ethylimino]-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one?
The IUPAC name of 3-[2-(3,4-diethoxyphenyl)ethylimino]-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one (CID 135527854) is 3-[2-(3,4-diethoxyphenyl)ethylimino]-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one.
What is the SMILES notation for 3-[2-(3,4-diethoxyphenyl)ethylimino]-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one?
The canonical SMILES for 3-[2-(3,4-diethoxyphenyl)ethylimino]-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one is CCOc1ccc(CC/N=C2\CC(c3ccccc3)CC(=O)C2=C(O)CC)cc1OCC.
What is the InChIKey of 3-[2-(3,4-diethoxyphenyl)ethylimino]-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one?
The InChIKey is YPMXVKNSBXDSLW-MJLHFGOESA-N. The full InChI is InChI=1S/C27H33NO4/c1-4-23(29)27-22(17-21(18-24(27)30)20-10-8-7-9-11-20)28-15-14-19-12-13-25(31-5-2)26(16-19)32-6-3/h7-13,16,21,29H,4-6,14-15,17-18H2,1-3H3/b27-23?,28-22+.
What are the key properties of 3-[2-(3,4-diethoxyphenyl)ethylimino]-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one?
3-[2-(3,4-diethoxyphenyl)ethylimino]-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one has a molecular weight of 435.56 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-diethoxyphenyl)ethylimino]-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one is sourced from PubChem (CID 135527854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).