5-(3-chlorophenyl)-2-(cyclopentyliminomethyl)-3-hydroxycyclohex-2-en-1-one

C18H20ClNO2 — CID 135403551

IUPAC5-(3-chlorophenyl)-2-(cyclopentyliminomethyl)-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CC(c2cccc(Cl)c2)CC(O)=C1/C=N/C1CCCC1
InChIInChI=1S/C18H20ClNO2/c19-14-5-3-4-12(8-14)13-9-17(21)16(18(22)10-13)11-20-15-6-1-2-7-15/h3-5,8,11,13,15,21H,1-2,6-7,9-10H2/b20-11+
InChIKeyJHAIUTSIZSRYRE-RGVLZGJSSA-N
MW317.82 g/mol
LogP4.61
Rot. Bonds3

About 5-(3-chlorophenyl)-2-(cyclopentyliminomethyl)-3-hydroxycyclohex-2-en-1-one

5-(3-chlorophenyl)-2-(cyclopentyliminomethyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 135403551) has the molecular formula C18H20ClNO2 and a molecular weight of 317.82 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-2-(cyclopentyliminomethyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-2-(cyclopentyliminomethyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID135403551
Molecular FormulaC18H20ClNO2
Molecular Weight317.82 g/mol
Exact Mass317.12
IUPAC Name5-(3-chlorophenyl)-2-(cyclopentyliminomethyl)-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CC(c2cccc(Cl)c2)CC(O)=C1/C=N/C1CCCC1
InChIInChI=1S/C18H20ClNO2/c19-14-5-3-4-12(8-14)13-9-17(21)16(18(22)10-13)11-20-15-6-1-2-7-15/h3-5,8,11,13,15,21H,1-2,6-7,9-10H2/b20-11+
InChIKeyJHAIUTSIZSRYRE-RGVLZGJSSA-N
XLogP4.61
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-(3-chlorophenyl)-3-hydroxy-2-(2-iodoethyliminomethyl)cyclohex-2-en-1-one
CID 163672909
2-[(3-chlorophenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135481286
2-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-5-(3-chlorophenyl)-3-hydroxycyclohex-2-en-1-one
CID 136800590
3-hydroxy-2-[(E)-hydroxyiminomethyl]-5-phenylcyclohex-2-en-1-one
CID 146647200
5-(3-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one
CID 118708924
2-[2-(dimethylamino)ethyliminomethyl]-5-(3-fluorophenyl)-3-hydroxycyclohex-2-en-1-one
CID 146459601
2-(tert-butyliminomethyl)-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
CID 146438166
1-chloro-3-cyclobutylbenzene;methane
CID 178166077
3-hydroxy-5-phenyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one
CID 135433264
2-(3-chlorophenyl)cyclohexan-1-ol
CID 14382197
1-chloro-3-cyclopropylbenzene;trifluoromethanesulfonic acid
CID 87246766
2-[(3,4-dimethylphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135411554

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-2-(cyclopentyliminomethyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 5-(3-chlorophenyl)-2-(cyclopentyliminomethyl)-3-hydroxycyclohex-2-en-1-one (CID 135403551) is 5-(3-chlorophenyl)-2-(cyclopentyliminomethyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 5-(3-chlorophenyl)-2-(cyclopentyliminomethyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 5-(3-chlorophenyl)-2-(cyclopentyliminomethyl)-3-hydroxycyclohex-2-en-1-one is O=C1CC(c2cccc(Cl)c2)CC(O)=C1/C=N/C1CCCC1.
What is the InChIKey of 5-(3-chlorophenyl)-2-(cyclopentyliminomethyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is JHAIUTSIZSRYRE-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H20ClNO2/c19-14-5-3-4-12(8-14)13-9-17(21)16(18(22)10-13)11-20-15-6-1-2-7-15/h3-5,8,11,13,15,21H,1-2,6-7,9-10H2/b20-11+.
What are the key properties of 5-(3-chlorophenyl)-2-(cyclopentyliminomethyl)-3-hydroxycyclohex-2-en-1-one?
5-(3-chlorophenyl)-2-(cyclopentyliminomethyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 317.82 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-2-(cyclopentyliminomethyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135403551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).