2-[1-[2-(4-chlorophenyl)ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxoquinolin-3-yl]acetonitrile

C25H22ClN3O3 — CID 118224754

IUPAC2-[1-[2-(4-chlorophenyl)ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxoquinolin-3-yl]acetonitrile
SMILESCOc1cc2c(cc1-c1c(C)noc1C)cc(CC#N)c(=O)n2CCc1ccc(Cl)cc1
InChIInChI=1S/C25H22ClN3O3/c1-15-24(16(2)32-28-15)21-13-19-12-18(8-10-27)25(30)29(22(19)14-23(21)31-3)11-9-17-4-6-20(26)7-5-17/h4-7,12-14H,8-9,11H2,1-3H3
InChIKeyKPTUFHHCSRDDDG-UHFFFAOYSA-N
MW447.92 g/mol
LogP5.24
Rot. Bonds6

About 2-[1-[2-(4-chlorophenyl)ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxoquinolin-3-yl]acetonitrile

2-[1-[2-(4-chlorophenyl)ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxoquinolin-3-yl]acetonitrile (PubChem CID 118224754) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is 2-[1-[2-(4-chlorophenyl)ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxoquinolin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[2-(4-chlorophenyl)ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxoquinolin-3-yl]acetonitrile
PubChem CID118224754
Molecular FormulaC25H22ClN3O3
Molecular Weight447.92 g/mol
Exact Mass447.13
IUPAC Name2-[1-[2-(4-chlorophenyl)ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxoquinolin-3-yl]acetonitrile
SMILESCOc1cc2c(cc1-c1c(C)noc1C)cc(CC#N)c(=O)n2CCc1ccc(Cl)cc1
InChIInChI=1S/C25H22ClN3O3/c1-15-24(16(2)32-28-15)21-13-19-12-18(8-10-27)25(30)29(22(19)14-23(21)31-3)11-9-17-4-6-20(26)7-5-17/h4-7,12-14H,8-9,11H2,1-3H3
InChIKeyKPTUFHHCSRDDDG-UHFFFAOYSA-N
XLogP5.24
TPSA81.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-chlorophenyl)ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxoquinolin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[2-(4-chlorophenyl)ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxoquinolin-3-yl]acetonitrile (CID 118224754) is 2-[1-[2-(4-chlorophenyl)ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxoquinolin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[2-(4-chlorophenyl)ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxoquinolin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[2-(4-chlorophenyl)ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxoquinolin-3-yl]acetonitrile is COc1cc2c(cc1-c1c(C)noc1C)cc(CC#N)c(=O)n2CCc1ccc(Cl)cc1.
What is the InChIKey of 2-[1-[2-(4-chlorophenyl)ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxoquinolin-3-yl]acetonitrile?
The InChIKey is KPTUFHHCSRDDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c1-15-24(16(2)32-28-15)21-13-19-12-18(8-10-27)25(30)29(22(19)14-23(21)31-3)11-9-17-4-6-20(26)7-5-17/h4-7,12-14H,8-9,11H2,1-3H3.
What are the key properties of 2-[1-[2-(4-chlorophenyl)ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxoquinolin-3-yl]acetonitrile?
2-[1-[2-(4-chlorophenyl)ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxoquinolin-3-yl]acetonitrile has a molecular weight of 447.92 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-chlorophenyl)ethyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-7-methoxy-2-oxoquinolin-3-yl]acetonitrile is sourced from PubChem (CID 118224754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).