1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(2,4-difluorophenyl)urea

C24H18ClF2N3O4 — CID 11352232

IUPAC1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(2,4-difluorophenyl)urea
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(Cl)c3)c2cc1OC
InChIInChI=1S/C24H18ClF2N3O4/c1-32-22-11-15-20(12-23(22)33-2)28-8-7-21(15)34-14-4-6-18(16(25)10-14)29-24(31)30-19-5-3-13(26)9-17(19)27/h3-12H,1-2H3,(H2,29,30,31)
InChIKeyXPTCORXIXMSWEG-UHFFFAOYSA-N
MW485.87 g/mol
LogP6.62
Rot. Bonds6

About 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(2,4-difluorophenyl)urea

1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(2,4-difluorophenyl)urea (PubChem CID 11352232) has the molecular formula C24H18ClF2N3O4 and a molecular weight of 485.87 g/mol. Its IUPAC name is 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(2,4-difluorophenyl)urea
PubChem CID11352232
Molecular FormulaC24H18ClF2N3O4
Molecular Weight485.87 g/mol
Exact Mass485.10
IUPAC Name1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(2,4-difluorophenyl)urea
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(Cl)c3)c2cc1OC
InChIInChI=1S/C24H18ClF2N3O4/c1-32-22-11-15-20(12-23(22)33-2)28-8-7-21(15)34-14-4-6-18(16(25)10-14)29-24(31)30-19-5-3-13(26)9-17(19)27/h3-12H,1-2H3,(H2,29,30,31)
InChIKeyXPTCORXIXMSWEG-UHFFFAOYSA-N
XLogP6.62
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.87
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(2,4-difluorophenyl)urea (CID 11352232) is 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(2,4-difluorophenyl)urea is COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(Cl)c3)c2cc1OC.
What is the InChIKey of 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(2,4-difluorophenyl)urea?
The InChIKey is XPTCORXIXMSWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF2N3O4/c1-32-22-11-15-20(12-23(22)33-2)28-8-7-21(15)34-14-4-6-18(16(25)10-14)29-24(31)30-19-5-3-13(26)9-17(19)27/h3-12H,1-2H3,(H2,29,30,31).
What are the key properties of 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(2,4-difluorophenyl)urea?
1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(2,4-difluorophenyl)urea has a molecular weight of 485.87 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 11352232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).