5-(3-chlorophenyl)-3-hydroxy-2-(3-hydroxypropyliminomethyl)cyclohex-2-en-1-one

C16H18ClNO3 — CID 135403552

IUPAC5-(3-chlorophenyl)-3-hydroxy-2-(3-hydroxypropyliminomethyl)cyclohex-2-en-1-one
SMILESO=C1CC(c2cccc(Cl)c2)CC(O)=C1/C=N/CCCO
InChIInChI=1S/C16H18ClNO3/c17-13-4-1-3-11(7-13)12-8-15(20)14(16(21)9-12)10-18-5-2-6-19/h1,3-4,7,10,12,19-20H,2,5-6,8-9H2/b18-10+
InChIKeyRIGZUPGSFAYBRP-VCHYOVAHSA-N
MW307.78 g/mol
LogP3.05
Rot. Bonds5

About 5-(3-chlorophenyl)-3-hydroxy-2-(3-hydroxypropyliminomethyl)cyclohex-2-en-1-one

5-(3-chlorophenyl)-3-hydroxy-2-(3-hydroxypropyliminomethyl)cyclohex-2-en-1-one (PubChem CID 135403552) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-3-hydroxy-2-(3-hydroxypropyliminomethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-3-hydroxy-2-(3-hydroxypropyliminomethyl)cyclohex-2-en-1-one
PubChem CID135403552
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name5-(3-chlorophenyl)-3-hydroxy-2-(3-hydroxypropyliminomethyl)cyclohex-2-en-1-one
SMILESO=C1CC(c2cccc(Cl)c2)CC(O)=C1/C=N/CCCO
InChIInChI=1S/C16H18ClNO3/c17-13-4-1-3-11(7-13)12-8-15(20)14(16(21)9-12)10-18-5-2-6-19/h1,3-4,7,10,12,19-20H,2,5-6,8-9H2/b18-10+
InChIKeyRIGZUPGSFAYBRP-VCHYOVAHSA-N
XLogP3.05
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-3-hydroxy-2-(3-hydroxypropyliminomethyl)cyclohex-2-en-1-one?
The IUPAC name of 5-(3-chlorophenyl)-3-hydroxy-2-(3-hydroxypropyliminomethyl)cyclohex-2-en-1-one (CID 135403552) is 5-(3-chlorophenyl)-3-hydroxy-2-(3-hydroxypropyliminomethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 5-(3-chlorophenyl)-3-hydroxy-2-(3-hydroxypropyliminomethyl)cyclohex-2-en-1-one?
The canonical SMILES for 5-(3-chlorophenyl)-3-hydroxy-2-(3-hydroxypropyliminomethyl)cyclohex-2-en-1-one is O=C1CC(c2cccc(Cl)c2)CC(O)=C1/C=N/CCCO.
What is the InChIKey of 5-(3-chlorophenyl)-3-hydroxy-2-(3-hydroxypropyliminomethyl)cyclohex-2-en-1-one?
The InChIKey is RIGZUPGSFAYBRP-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H18ClNO3/c17-13-4-1-3-11(7-13)12-8-15(20)14(16(21)9-12)10-18-5-2-6-19/h1,3-4,7,10,12,19-20H,2,5-6,8-9H2/b18-10+.
What are the key properties of 5-(3-chlorophenyl)-3-hydroxy-2-(3-hydroxypropyliminomethyl)cyclohex-2-en-1-one?
5-(3-chlorophenyl)-3-hydroxy-2-(3-hydroxypropyliminomethyl)cyclohex-2-en-1-one has a molecular weight of 307.78 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-3-hydroxy-2-(3-hydroxypropyliminomethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 135403552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).