1-[3-(3-benzoyl-8-chloroquinolin-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea

C31H24ClN3O2 — CID 66913529

IUPAC1-[3-(3-benzoyl-8-chloroquinolin-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)Nc1cccc(-c2c(C(=O)c3ccccc3)cnc3c(Cl)cccc23)c1
InChIInChI=1S/C31H24ClN3O2/c1-19-9-6-10-20(2)28(19)35-31(37)34-23-14-7-13-22(17-23)27-24-15-8-16-26(32)29(24)33-18-25(27)30(36)21-11-4-3-5-12-21/h3-18H,1-2H3,(H2,34,35,37)
InChIKeyAGDXCPKEITXOGI-UHFFFAOYSA-N
MW506.01 g/mol
LogP8.05
Rot. Bonds5

About 1-[3-(3-benzoyl-8-chloroquinolin-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea

1-[3-(3-benzoyl-8-chloroquinolin-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea (PubChem CID 66913529) has the molecular formula C31H24ClN3O2 and a molecular weight of 506.01 g/mol. Its IUPAC name is 1-[3-(3-benzoyl-8-chloroquinolin-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[3-(3-benzoyl-8-chloroquinolin-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea
PubChem CID66913529
Molecular FormulaC31H24ClN3O2
Molecular Weight506.01 g/mol
Exact Mass505.16
IUPAC Name1-[3-(3-benzoyl-8-chloroquinolin-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)Nc1cccc(-c2c(C(=O)c3ccccc3)cnc3c(Cl)cccc23)c1
InChIInChI=1S/C31H24ClN3O2/c1-19-9-6-10-20(2)28(19)35-31(37)34-23-14-7-13-22(17-23)27-24-15-8-16-26(32)29(24)33-18-25(27)30(36)21-11-4-3-5-12-21/h3-18H,1-2H3,(H2,34,35,37)
InChIKeyAGDXCPKEITXOGI-UHFFFAOYSA-N
XLogP8.05
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.01
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-thiophen-3-ylurea
CID 66914514
1-(2-acetylphenyl)-3-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]urea
CID 66914729
4-[3-[(2-chlorophenyl)carbamoylamino]phenyl]-8-(trifluoromethyl)quinoline-3-carboxylic acid
CID 66913960
1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(4-chlorophenyl)sulfonylurea
CID 66914409
[4-[3-(ethylamino)phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 66914483
1-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-3-(4-fluorophenyl)thiourea
CID 11353296
N-[3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-2-(2-fluorophenyl)acetamide
CID 66913489
3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]-N-cyclopropylbenzamide
CID 66913609
1-(2-chloroethyl)-3-[3-[3-(8-chloro-3-methylquinolin-4-yl)phenoxy]phenyl]urea
CID 141203979
1-(2-chloro-6-methylphenyl)-3-(3,4-dichlorophenyl)urea
CID 4224094
[4-[3-[(3-ethenylphenyl)methylamino]phenyl]-8-(trifluoromethyl)quinolin-3-yl]-phenylmethanone
CID 66914391
[3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]phenyl]-piperidin-1-ylmethanone
CID 66913836

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-benzoyl-8-chloroquinolin-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea?
The IUPAC name of 1-[3-(3-benzoyl-8-chloroquinolin-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea (CID 66913529) is 1-[3-(3-benzoyl-8-chloroquinolin-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea.
What is the SMILES notation for 1-[3-(3-benzoyl-8-chloroquinolin-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea?
The canonical SMILES for 1-[3-(3-benzoyl-8-chloroquinolin-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea is Cc1cccc(C)c1NC(=O)Nc1cccc(-c2c(C(=O)c3ccccc3)cnc3c(Cl)cccc23)c1.
What is the InChIKey of 1-[3-(3-benzoyl-8-chloroquinolin-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea?
The InChIKey is AGDXCPKEITXOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClN3O2/c1-19-9-6-10-20(2)28(19)35-31(37)34-23-14-7-13-22(17-23)27-24-15-8-16-26(32)29(24)33-18-25(27)30(36)21-11-4-3-5-12-21/h3-18H,1-2H3,(H2,34,35,37).
What are the key properties of 1-[3-(3-benzoyl-8-chloroquinolin-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea?
1-[3-(3-benzoyl-8-chloroquinolin-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea has a molecular weight of 506.01 g/mol, XLogP of 8.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-benzoyl-8-chloroquinolin-4-yl)phenyl]-3-(2,6-dimethylphenyl)urea is sourced from PubChem (CID 66913529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).