3-benzyl-7-chloro-2-(1,3-oxazol-2-yl)-1-phenylquinolin-4-one

C25H17ClN2O2 — CID 59846231

IUPAC3-benzyl-7-chloro-2-(1,3-oxazol-2-yl)-1-phenylquinolin-4-one
SMILESO=c1c(Cc2ccccc2)c(-c2ncco2)n(-c2ccccc2)c2cc(Cl)ccc12
InChIInChI=1S/C25H17ClN2O2/c26-18-11-12-20-22(16-18)28(19-9-5-2-6-10-19)23(25-27-13-14-30-25)21(24(20)29)15-17-7-3-1-4-8-17/h1-14,16H,15H2
InChIKeyHZUCPEYBFLDXRC-UHFFFAOYSA-N
MW412.88 g/mol
LogP5.89
Rot. Bonds4

About 3-benzyl-7-chloro-2-(1,3-oxazol-2-yl)-1-phenylquinolin-4-one

3-benzyl-7-chloro-2-(1,3-oxazol-2-yl)-1-phenylquinolin-4-one (PubChem CID 59846231) has the molecular formula C25H17ClN2O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is 3-benzyl-7-chloro-2-(1,3-oxazol-2-yl)-1-phenylquinolin-4-one.

Molecular Properties

Compound Name3-benzyl-7-chloro-2-(1,3-oxazol-2-yl)-1-phenylquinolin-4-one
PubChem CID59846231
Molecular FormulaC25H17ClN2O2
Molecular Weight412.88 g/mol
Exact Mass412.10
IUPAC Name3-benzyl-7-chloro-2-(1,3-oxazol-2-yl)-1-phenylquinolin-4-one
SMILESO=c1c(Cc2ccccc2)c(-c2ncco2)n(-c2ccccc2)c2cc(Cl)ccc12
InChIInChI=1S/C25H17ClN2O2/c26-18-11-12-20-22(16-18)28(19-9-5-2-6-10-19)23(25-27-13-14-30-25)21(24(20)29)15-17-7-3-1-4-8-17/h1-14,16H,15H2
InChIKeyHZUCPEYBFLDXRC-UHFFFAOYSA-N
XLogP5.89
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.88
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-chloro-2-(1,3-oxazol-2-yl)-1-phenylquinolin-4-one?
The IUPAC name of 3-benzyl-7-chloro-2-(1,3-oxazol-2-yl)-1-phenylquinolin-4-one (CID 59846231) is 3-benzyl-7-chloro-2-(1,3-oxazol-2-yl)-1-phenylquinolin-4-one.
What is the SMILES notation for 3-benzyl-7-chloro-2-(1,3-oxazol-2-yl)-1-phenylquinolin-4-one?
The canonical SMILES for 3-benzyl-7-chloro-2-(1,3-oxazol-2-yl)-1-phenylquinolin-4-one is O=c1c(Cc2ccccc2)c(-c2ncco2)n(-c2ccccc2)c2cc(Cl)ccc12.
What is the InChIKey of 3-benzyl-7-chloro-2-(1,3-oxazol-2-yl)-1-phenylquinolin-4-one?
The InChIKey is HZUCPEYBFLDXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O2/c26-18-11-12-20-22(16-18)28(19-9-5-2-6-10-19)23(25-27-13-14-30-25)21(24(20)29)15-17-7-3-1-4-8-17/h1-14,16H,15H2.
What are the key properties of 3-benzyl-7-chloro-2-(1,3-oxazol-2-yl)-1-phenylquinolin-4-one?
3-benzyl-7-chloro-2-(1,3-oxazol-2-yl)-1-phenylquinolin-4-one has a molecular weight of 412.88 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-chloro-2-(1,3-oxazol-2-yl)-1-phenylquinolin-4-one is sourced from PubChem (CID 59846231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).