2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one

C20H18ClNO3 — CID 135411464

IUPAC2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCOc1ccc(Cl)cc1/N=C/C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C20H18ClNO3/c1-25-20-8-7-15(21)11-17(20)22-12-16-18(23)9-14(10-19(16)24)13-5-3-2-4-6-13/h2-8,11-12,14,23H,9-10H2,1H3/b22-12+
InChIKeyVLPUOJWOYJYHJO-WSDLNYQXSA-N
MW355.82 g/mol
LogP5.01
Rot. Bonds4

About 2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 135411464) has the molecular formula C20H18ClNO3 and a molecular weight of 355.82 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID135411464
Molecular FormulaC20H18ClNO3
Molecular Weight355.82 g/mol
Exact Mass355.10
IUPAC Name2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCOc1ccc(Cl)cc1/N=C/C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C20H18ClNO3/c1-25-20-8-7-15(21)11-17(20)22-12-16-18(23)9-14(10-19(16)24)13-5-3-2-4-6-13/h2-8,11-12,14,23H,9-10H2,1H3/b22-12+
InChIKeyVLPUOJWOYJYHJO-WSDLNYQXSA-N
XLogP5.01
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.82
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 135411464) is 2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is COc1ccc(Cl)cc1/N=C/C1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is VLPUOJWOYJYHJO-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H18ClNO3/c1-25-20-8-7-15(21)11-17(20)22-12-16-18(23)9-14(10-19(16)24)13-5-3-2-4-6-13/h2-8,11-12,14,23H,9-10H2,1H3/b22-12+.
What are the key properties of 2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 355.82 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135411464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).