4-tert-butyl-N-[3-(3-chlorophenyl)-1-methyl-4-oxoquinolin-2-yl]benzamide

C27H25ClN2O2 — CID 4903336

IUPAC4-tert-butyl-N-[3-(3-chlorophenyl)-1-methyl-4-oxoquinolin-2-yl]benzamide
SMILESCn1c(NC(=O)c2ccc(C(C)(C)C)cc2)c(-c2cccc(Cl)c2)c(=O)c2ccccc21
InChIInChI=1S/C27H25ClN2O2/c1-27(2,3)19-14-12-17(13-15-19)26(32)29-25-23(18-8-7-9-20(28)16-18)24(31)21-10-5-6-11-22(21)30(25)4/h5-16H,1-4H3,(H,29,32)
InChIKeyQPQOOONFLKIFEG-UHFFFAOYSA-N
MW444.96 g/mol
LogP6.41
Rot. Bonds3

About 4-tert-butyl-N-[3-(3-chlorophenyl)-1-methyl-4-oxoquinolin-2-yl]benzamide

4-tert-butyl-N-[3-(3-chlorophenyl)-1-methyl-4-oxoquinolin-2-yl]benzamide (PubChem CID 4903336) has the molecular formula C27H25ClN2O2 and a molecular weight of 444.96 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(3-chlorophenyl)-1-methyl-4-oxoquinolin-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-(3-chlorophenyl)-1-methyl-4-oxoquinolin-2-yl]benzamide
PubChem CID4903336
Molecular FormulaC27H25ClN2O2
Molecular Weight444.96 g/mol
Exact Mass444.16
IUPAC Name4-tert-butyl-N-[3-(3-chlorophenyl)-1-methyl-4-oxoquinolin-2-yl]benzamide
SMILESCn1c(NC(=O)c2ccc(C(C)(C)C)cc2)c(-c2cccc(Cl)c2)c(=O)c2ccccc21
InChIInChI=1S/C27H25ClN2O2/c1-27(2,3)19-14-12-17(13-15-19)26(32)29-25-23(18-8-7-9-20(28)16-18)24(31)21-10-5-6-11-22(21)30(25)4/h5-16H,1-4H3,(H,29,32)
InChIKeyQPQOOONFLKIFEG-UHFFFAOYSA-N
XLogP6.41
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-tert-butyl-N-[3-(3-chlorophenyl)-1-methyl-4-oxoquinolin-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-N-[3-(3-methoxyphenyl)-1-methyl-4-oxoquinolin-2-yl]benzamide
CID 16957143
2-chloro-N-[1-methyl-4-oxo-3-[3-(trifluoromethyl)phenyl]quinolin-2-yl]benzamide
CID 4910543
2-chloro-N-[3-(3,4-dichlorophenyl)-1-methyl-4-oxoquinolin-2-yl]benzamide
CID 4911005
N-[1-methyl-3-(3-methylphenyl)-4-oxoquinolin-2-yl]-3-nitrobenzamide
CID 4907437
N-[3-(3-methoxyphenyl)-1-methyl-4-oxoquinolin-2-yl]-2-methylbenzamide
CID 4901307
N-[3-(3-methoxyphenyl)-1-methyl-4-oxoquinolin-2-yl]-3-nitrobenzamide
CID 4903800
N-[3-(3-chlorophenyl)-4-oxochromen-2-yl]benzamide
CID 4910374
N-[1-methyl-3-(3-methylphenyl)-4-oxoquinolin-2-yl]cyclohexanecarboxamide
CID 4908379
4-(3-chlorophenyl)-1,3-dimethylquinolin-2-one
CID 22058094
methyl 2-[(4-tert-butylbenzoyl)amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 19211053
N-[3-(3-methoxyphenyl)-1-methyl-4-oxoquinolin-2-yl]pentanamide
CID 4870056
2-fluoro-N-[1-methyl-4-oxo-3-(3,4,5-trimethoxyphenyl)quinolin-2-yl]benzamide
CID 4903955

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-(3-chlorophenyl)-1-methyl-4-oxoquinolin-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-(3-chlorophenyl)-1-methyl-4-oxoquinolin-2-yl]benzamide (CID 4903336) is 4-tert-butyl-N-[3-(3-chlorophenyl)-1-methyl-4-oxoquinolin-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-(3-chlorophenyl)-1-methyl-4-oxoquinolin-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-(3-chlorophenyl)-1-methyl-4-oxoquinolin-2-yl]benzamide is Cn1c(NC(=O)c2ccc(C(C)(C)C)cc2)c(-c2cccc(Cl)c2)c(=O)c2ccccc21.
What is the InChIKey of 4-tert-butyl-N-[3-(3-chlorophenyl)-1-methyl-4-oxoquinolin-2-yl]benzamide?
The InChIKey is QPQOOONFLKIFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O2/c1-27(2,3)19-14-12-17(13-15-19)26(32)29-25-23(18-8-7-9-20(28)16-18)24(31)21-10-5-6-11-22(21)30(25)4/h5-16H,1-4H3,(H,29,32).
What are the key properties of 4-tert-butyl-N-[3-(3-chlorophenyl)-1-methyl-4-oxoquinolin-2-yl]benzamide?
4-tert-butyl-N-[3-(3-chlorophenyl)-1-methyl-4-oxoquinolin-2-yl]benzamide has a molecular weight of 444.96 g/mol, XLogP of 6.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-(3-chlorophenyl)-1-methyl-4-oxoquinolin-2-yl]benzamide is sourced from PubChem (CID 4903336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).