1-[6-chloro-4-(2-methoxyphenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea

C23H16ClF2N3O2 — CID 10003339

IUPAC1-[6-chloro-4-(2-methoxyphenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea
SMILESCOc1ccccc1-c1c(NC(=O)Nc2ccc(F)cc2F)cnc2ccc(Cl)cc12
InChIInChI=1S/C23H16ClF2N3O2/c1-31-21-5-3-2-4-15(21)22-16-10-13(24)6-8-18(16)27-12-20(22)29-23(30)28-19-9-7-14(25)11-17(19)26/h2-12H,1H3,(H2,28,29,30)
InChIKeyXDEWGXGKJLWMTJ-UHFFFAOYSA-N
MW439.85 g/mol
LogP6.49
Rot. Bonds4

About 1-[6-chloro-4-(2-methoxyphenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea

1-[6-chloro-4-(2-methoxyphenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea (PubChem CID 10003339) has the molecular formula C23H16ClF2N3O2 and a molecular weight of 439.85 g/mol. Its IUPAC name is 1-[6-chloro-4-(2-methoxyphenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[6-chloro-4-(2-methoxyphenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea
PubChem CID10003339
Molecular FormulaC23H16ClF2N3O2
Molecular Weight439.85 g/mol
Exact Mass439.09
IUPAC Name1-[6-chloro-4-(2-methoxyphenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea
SMILESCOc1ccccc1-c1c(NC(=O)Nc2ccc(F)cc2F)cnc2ccc(Cl)cc12
InChIInChI=1S/C23H16ClF2N3O2/c1-31-21-5-3-2-4-15(21)22-16-10-13(24)6-8-18(16)27-12-20(22)29-23(30)28-19-9-7-14(25)11-17(19)26/h2-12H,1H3,(H2,28,29,30)
InChIKeyXDEWGXGKJLWMTJ-UHFFFAOYSA-N
XLogP6.49
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.85
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-4-(2-methoxyphenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[6-chloro-4-(2-methoxyphenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea (CID 10003339) is 1-[6-chloro-4-(2-methoxyphenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[6-chloro-4-(2-methoxyphenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[6-chloro-4-(2-methoxyphenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea is COc1ccccc1-c1c(NC(=O)Nc2ccc(F)cc2F)cnc2ccc(Cl)cc12.
What is the InChIKey of 1-[6-chloro-4-(2-methoxyphenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea?
The InChIKey is XDEWGXGKJLWMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N3O2/c1-31-21-5-3-2-4-15(21)22-16-10-13(24)6-8-18(16)27-12-20(22)29-23(30)28-19-9-7-14(25)11-17(19)26/h2-12H,1H3,(H2,28,29,30).
What are the key properties of 1-[6-chloro-4-(2-methoxyphenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea?
1-[6-chloro-4-(2-methoxyphenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea has a molecular weight of 439.85 g/mol, XLogP of 6.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-4-(2-methoxyphenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 10003339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).