2-[(5-chloro-2-phenoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C21H20ClNO3 — CID 135447552

IUPAC2-[(5-chloro-2-phenoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/c2cc(Cl)ccc2Oc2ccccc2)=C(O)C1
InChIInChI=1S/C21H20ClNO3/c1-21(2)11-18(24)16(19(25)12-21)13-23-17-10-14(22)8-9-20(17)26-15-6-4-3-5-7-15/h3-10,13,24H,11-12H2,1-2H3/b23-13+
InChIKeyUFOOCYFQUCKOEK-YDZHTSKRSA-N
MW369.85 g/mol
LogP6.04
Rot. Bonds4

About 2-[(5-chloro-2-phenoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[(5-chloro-2-phenoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135447552) has the molecular formula C21H20ClNO3 and a molecular weight of 369.85 g/mol. Its IUPAC name is 2-[(5-chloro-2-phenoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(5-chloro-2-phenoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135447552
Molecular FormulaC21H20ClNO3
Molecular Weight369.85 g/mol
Exact Mass369.11
IUPAC Name2-[(5-chloro-2-phenoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(/C=N/c2cc(Cl)ccc2Oc2ccccc2)=C(O)C1
InChIInChI=1S/C21H20ClNO3/c1-21(2)11-18(24)16(19(25)12-21)13-23-17-10-14(22)8-9-20(17)26-15-6-4-3-5-7-15/h3-10,13,24H,11-12H2,1-2H3/b23-13+
InChIKeyUFOOCYFQUCKOEK-YDZHTSKRSA-N
XLogP6.04
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.85
LogP ≤ 56.04
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-phenoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[(5-chloro-2-phenoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135447552) is 2-[(5-chloro-2-phenoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(5-chloro-2-phenoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(5-chloro-2-phenoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(/C=N/c2cc(Cl)ccc2Oc2ccccc2)=C(O)C1.
What is the InChIKey of 2-[(5-chloro-2-phenoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is UFOOCYFQUCKOEK-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H20ClNO3/c1-21(2)11-18(24)16(19(25)12-21)13-23-17-10-14(22)8-9-20(17)26-15-6-4-3-5-7-15/h3-10,13,24H,11-12H2,1-2H3/b23-13+.
What are the key properties of 2-[(5-chloro-2-phenoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[(5-chloro-2-phenoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 369.85 g/mol, XLogP of 6.04, 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-phenoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135447552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).