1-[(4-chlorophenyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one

C22H19ClN2O3 — CID 135203498

IUPAC1-[(4-chlorophenyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one
SMILESCOc1ccc2ccc(=O)n(Cc3ccc(Cl)cc3)c2c1-c1c(C)noc1C
InChIInChI=1S/C22H19ClN2O3/c1-13-20(14(2)28-24-13)21-18(27-3)10-6-16-7-11-19(26)25(22(16)21)12-15-4-8-17(23)9-5-15/h4-11H,12H2,1-3H3
InChIKeyAEMJIVZKLVNRBP-UHFFFAOYSA-N
MW394.86 g/mol
LogP4.98
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one

1-[(4-chlorophenyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one (PubChem CID 135203498) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one
PubChem CID135203498
Molecular FormulaC22H19ClN2O3
Molecular Weight394.86 g/mol
Exact Mass394.11
IUPAC Name1-[(4-chlorophenyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one
SMILESCOc1ccc2ccc(=O)n(Cc3ccc(Cl)cc3)c2c1-c1c(C)noc1C
InChIInChI=1S/C22H19ClN2O3/c1-13-20(14(2)28-24-13)21-18(27-3)10-6-16-7-11-19(26)25(22(16)21)12-15-4-8-17(23)9-5-15/h4-11H,12H2,1-3H3
InChIKeyAEMJIVZKLVNRBP-UHFFFAOYSA-N
XLogP4.98
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one (CID 135203498) is 1-[(4-chlorophenyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one is COc1ccc2ccc(=O)n(Cc3ccc(Cl)cc3)c2c1-c1c(C)noc1C.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one?
The InChIKey is AEMJIVZKLVNRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3/c1-13-20(14(2)28-24-13)21-18(27-3)10-6-16-7-11-19(26)25(22(16)21)12-15-4-8-17(23)9-5-15/h4-11H,12H2,1-3H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one?
1-[(4-chlorophenyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one has a molecular weight of 394.86 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-8-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxyquinolin-2-one is sourced from PubChem (CID 135203498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).