1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-nitrophenyl)urea

C24H19ClN4O3 — CID 15035161

IUPAC1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-nitrophenyl)urea
SMILESCc1cc(C)c2ncc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)c(-c3ccccc3Cl)c2c1
InChIInChI=1S/C24H19ClN4O3/c1-14-11-15(2)23-19(12-14)22(18-5-3-4-6-20(18)25)21(13-26-23)28-24(30)27-16-7-9-17(10-8-16)29(31)32/h3-13H,1-2H3,(H2,27,28,30)
InChIKeyBZYOOGTZVGEPCU-UHFFFAOYSA-N
MW446.89 g/mol
LogP6.72
Rot. Bonds4

About 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-nitrophenyl)urea

1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-nitrophenyl)urea (PubChem CID 15035161) has the molecular formula C24H19ClN4O3 and a molecular weight of 446.89 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-nitrophenyl)urea
PubChem CID15035161
Molecular FormulaC24H19ClN4O3
Molecular Weight446.89 g/mol
Exact Mass446.11
IUPAC Name1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-nitrophenyl)urea
SMILESCc1cc(C)c2ncc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)c(-c3ccccc3Cl)c2c1
InChIInChI=1S/C24H19ClN4O3/c1-14-11-15(2)23-19(12-14)22(18-5-3-4-6-20(18)25)21(13-26-23)28-24(30)27-16-7-9-17(10-8-16)29(31)32/h3-13H,1-2H3,(H2,27,28,30)
InChIKeyBZYOOGTZVGEPCU-UHFFFAOYSA-N
XLogP6.72
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.89
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(2,3-dihydroxyphenyl)propanamide
CID 22403855
6-chloro-4-(2-chlorophenyl)-8-methyl-3-nitroquinoline
CID 15035210
1-[6-chloro-4-(2-methylphenyl)quinolin-3-yl]-3-(4-fluoro-3-nitrophenyl)urea
CID 15035149
N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide;ethanol
CID 160780582
1-[8-chloro-4-(2-chlorophenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea
CID 67786930
4-(2-chlorophenyl)-6-methyl-3-nitroquinoline
CID 15035197
1-naphthalen-1-yl-3-(4-nitrophenyl)urea
CID 5086557
1-(3-hydroxy-2-methylphenyl)-3-(4-nitrophenyl)urea
CID 64793841
1-(4-nitrophenyl)-3-(2-sulfanylphenyl)urea
CID 108886342
N'-(2-chlorophenyl)-N-(4-nitrophenyl)oxamide
CID 108500250
1-(3,4-dichlorophenyl)-3-[2-[(4-nitrophenyl)sulfonylamino]phenyl]urea
CID 171352609
1-[4-(difluoromethoxy)-2-methylphenyl]-3-(4-nitrophenyl)urea
CID 2957053

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-nitrophenyl)urea (CID 15035161) is 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-nitrophenyl)urea is Cc1cc(C)c2ncc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)c(-c3ccccc3Cl)c2c1.
What is the InChIKey of 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-nitrophenyl)urea?
The InChIKey is BZYOOGTZVGEPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O3/c1-14-11-15(2)23-19(12-14)22(18-5-3-4-6-20(18)25)21(13-26-23)28-24(30)27-16-7-9-17(10-8-16)29(31)32/h3-13H,1-2H3,(H2,27,28,30).
What are the key properties of 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-nitrophenyl)urea?
1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-nitrophenyl)urea has a molecular weight of 446.89 g/mol, XLogP of 6.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 15035161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).