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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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).