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

C23H15Cl2F2N3O — CID 10389420

IUPAC1-[8-chloro-4-(2-chlorophenyl)-6-methylquinolin-3-yl]-3-(2,4-difluorophenyl)urea
SMILESCc1cc(Cl)c2ncc(NC(=O)Nc3ccc(F)cc3F)c(-c3ccccc3Cl)c2c1
InChIInChI=1S/C23H15Cl2F2N3O/c1-12-8-15-21(14-4-2-3-5-16(14)24)20(11-28-22(15)17(25)9-12)30-23(31)29-19-7-6-13(26)10-18(19)27/h2-11H,1H3,(H2,29,30,31)
InChIKeyISEBTYLPIRENJV-UHFFFAOYSA-N
MW458.30 g/mol
LogP7.44
Rot. Bonds3

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

1-[8-chloro-4-(2-chlorophenyl)-6-methylquinolin-3-yl]-3-(2,4-difluorophenyl)urea (PubChem CID 10389420) has the molecular formula C23H15Cl2F2N3O and a molecular weight of 458.30 g/mol. Its IUPAC name is 1-[8-chloro-4-(2-chlorophenyl)-6-methylquinolin-3-yl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[8-chloro-4-(2-chlorophenyl)-6-methylquinolin-3-yl]-3-(2,4-difluorophenyl)urea
PubChem CID10389420
Molecular FormulaC23H15Cl2F2N3O
Molecular Weight458.30 g/mol
Exact Mass457.06
IUPAC Name1-[8-chloro-4-(2-chlorophenyl)-6-methylquinolin-3-yl]-3-(2,4-difluorophenyl)urea
SMILESCc1cc(Cl)c2ncc(NC(=O)Nc3ccc(F)cc3F)c(-c3ccccc3Cl)c2c1
InChIInChI=1S/C23H15Cl2F2N3O/c1-12-8-15-21(14-4-2-3-5-16(14)24)20(11-28-22(15)17(25)9-12)30-23(31)29-19-7-6-13(26)10-18(19)27/h2-11H,1H3,(H2,29,30,31)
InChIKeyISEBTYLPIRENJV-UHFFFAOYSA-N
XLogP7.44
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.30
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[8-chloro-4-(2-chlorophenyl)-6-methylquinolin-3-yl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[8-chloro-4-(2-chlorophenyl)-6-methylquinolin-3-yl]-3-(2,4-difluorophenyl)urea (CID 10389420) is 1-[8-chloro-4-(2-chlorophenyl)-6-methylquinolin-3-yl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[8-chloro-4-(2-chlorophenyl)-6-methylquinolin-3-yl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[8-chloro-4-(2-chlorophenyl)-6-methylquinolin-3-yl]-3-(2,4-difluorophenyl)urea is Cc1cc(Cl)c2ncc(NC(=O)Nc3ccc(F)cc3F)c(-c3ccccc3Cl)c2c1.
What is the InChIKey of 1-[8-chloro-4-(2-chlorophenyl)-6-methylquinolin-3-yl]-3-(2,4-difluorophenyl)urea?
The InChIKey is ISEBTYLPIRENJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2F2N3O/c1-12-8-15-21(14-4-2-3-5-16(14)24)20(11-28-22(15)17(25)9-12)30-23(31)29-19-7-6-13(26)10-18(19)27/h2-11H,1H3,(H2,29,30,31).
What are the key properties of 1-[8-chloro-4-(2-chlorophenyl)-6-methylquinolin-3-yl]-3-(2,4-difluorophenyl)urea?
1-[8-chloro-4-(2-chlorophenyl)-6-methylquinolin-3-yl]-3-(2,4-difluorophenyl)urea has a molecular weight of 458.30 g/mol, XLogP of 7.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-chloro-4-(2-chlorophenyl)-6-methylquinolin-3-yl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 10389420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).