2-[4-(4-chlorophenoxy)phenyl]-3-methyl-1H-quinolin-4-one

C22H16ClNO2 — CID 67609322

IUPAC2-[4-(4-chlorophenoxy)phenyl]-3-methyl-1H-quinolin-4-one
SMILESCc1c(-c2ccc(Oc3ccc(Cl)cc3)cc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C22H16ClNO2/c1-14-21(24-20-5-3-2-4-19(20)22(14)25)15-6-10-17(11-7-15)26-18-12-8-16(23)9-13-18/h2-13H,1H3,(H,24,25)
InChIKeyPCULMJMGMIJMGM-UHFFFAOYSA-N
MW361.83 g/mol
LogP5.95
Rot. Bonds3

About 2-[4-(4-chlorophenoxy)phenyl]-3-methyl-1H-quinolin-4-one

2-[4-(4-chlorophenoxy)phenyl]-3-methyl-1H-quinolin-4-one (PubChem CID 67609322) has the molecular formula C22H16ClNO2 and a molecular weight of 361.83 g/mol. Its IUPAC name is 2-[4-(4-chlorophenoxy)phenyl]-3-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[4-(4-chlorophenoxy)phenyl]-3-methyl-1H-quinolin-4-one
PubChem CID67609322
Molecular FormulaC22H16ClNO2
Molecular Weight361.83 g/mol
Exact Mass361.09
IUPAC Name2-[4-(4-chlorophenoxy)phenyl]-3-methyl-1H-quinolin-4-one
SMILESCc1c(-c2ccc(Oc3ccc(Cl)cc3)cc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C22H16ClNO2/c1-14-21(24-20-5-3-2-4-19(20)22(14)25)15-6-10-17(11-7-15)26-18-12-8-16(23)9-13-18/h2-13H,1H3,(H,24,25)
InChIKeyPCULMJMGMIJMGM-UHFFFAOYSA-N
XLogP5.95
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.83
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenoxy)phenyl]-3-methyl-1H-quinolin-4-one?
The IUPAC name of 2-[4-(4-chlorophenoxy)phenyl]-3-methyl-1H-quinolin-4-one (CID 67609322) is 2-[4-(4-chlorophenoxy)phenyl]-3-methyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[4-(4-chlorophenoxy)phenyl]-3-methyl-1H-quinolin-4-one?
The canonical SMILES for 2-[4-(4-chlorophenoxy)phenyl]-3-methyl-1H-quinolin-4-one is Cc1c(-c2ccc(Oc3ccc(Cl)cc3)cc2)[nH]c2ccccc2c1=O.
What is the InChIKey of 2-[4-(4-chlorophenoxy)phenyl]-3-methyl-1H-quinolin-4-one?
The InChIKey is PCULMJMGMIJMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO2/c1-14-21(24-20-5-3-2-4-19(20)22(14)25)15-6-10-17(11-7-15)26-18-12-8-16(23)9-13-18/h2-13H,1H3,(H,24,25).
What are the key properties of 2-[4-(4-chlorophenoxy)phenyl]-3-methyl-1H-quinolin-4-one?
2-[4-(4-chlorophenoxy)phenyl]-3-methyl-1H-quinolin-4-one has a molecular weight of 361.83 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenoxy)phenyl]-3-methyl-1H-quinolin-4-one is sourced from PubChem (CID 67609322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).