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

C24H18ClF2N3O — CID 10048726

IUPAC1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(2,4-difluorophenyl)urea
SMILESCc1cc(C)c2ncc(NC(=O)Nc3ccc(F)cc3F)c(-c3ccccc3Cl)c2c1
InChIInChI=1S/C24H18ClF2N3O/c1-13-9-14(2)23-17(10-13)22(16-5-3-4-6-18(16)25)21(12-28-23)30-24(31)29-20-8-7-15(26)11-19(20)27/h3-12H,1-2H3,(H2,29,30,31)
InChIKeyVPXYPMLXUGSZMP-UHFFFAOYSA-N
MW437.88 g/mol
LogP7.09
Rot. Bonds3

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

1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(2,4-difluorophenyl)urea (PubChem CID 10048726) has the molecular formula C24H18ClF2N3O and a molecular weight of 437.88 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(2,4-difluorophenyl)urea
PubChem CID10048726
Molecular FormulaC24H18ClF2N3O
Molecular Weight437.88 g/mol
Exact Mass437.11
IUPAC Name1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(2,4-difluorophenyl)urea
SMILESCc1cc(C)c2ncc(NC(=O)Nc3ccc(F)cc3F)c(-c3ccccc3Cl)c2c1
InChIInChI=1S/C24H18ClF2N3O/c1-13-9-14(2)23-17(10-13)22(16-5-3-4-6-18(16)25)21(12-28-23)30-24(31)29-20-8-7-15(26)11-19(20)27/h3-12H,1-2H3,(H2,29,30,31)
InChIKeyVPXYPMLXUGSZMP-UHFFFAOYSA-N
XLogP7.09
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.88
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(2,4-difluorophenyl)urea (CID 10048726) is 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(2,4-difluorophenyl)urea is Cc1cc(C)c2ncc(NC(=O)Nc3ccc(F)cc3F)c(-c3ccccc3Cl)c2c1.
What is the InChIKey of 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(2,4-difluorophenyl)urea?
The InChIKey is VPXYPMLXUGSZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF2N3O/c1-13-9-14(2)23-17(10-13)22(16-5-3-4-6-18(16)25)21(12-28-23)30-24(31)29-20-8-7-15(26)11-19(20)27/h3-12H,1-2H3,(H2,29,30,31).
What are the key properties of 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(2,4-difluorophenyl)urea?
1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(2,4-difluorophenyl)urea has a molecular weight of 437.88 g/mol, XLogP of 7.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 10048726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).