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

C23H16ClF2N3O — CID 11743047

IUPAC1-[6-chloro-4-(4-methylphenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea
SMILESCc1ccc(-c2c(NC(=O)Nc3ccc(F)cc3F)cnc3ccc(Cl)cc23)cc1
InChIInChI=1S/C23H16ClF2N3O/c1-13-2-4-14(5-3-13)22-17-10-15(24)6-8-19(17)27-12-21(22)29-23(30)28-20-9-7-16(25)11-18(20)26/h2-12H,1H3,(H2,28,29,30)
InChIKeyHSMHDSNPKKSRFU-UHFFFAOYSA-N
MW423.85 g/mol
LogP6.79
Rot. Bonds3

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

1-[6-chloro-4-(4-methylphenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea (PubChem CID 11743047) has the molecular formula C23H16ClF2N3O and a molecular weight of 423.85 g/mol. Its IUPAC name is 1-[6-chloro-4-(4-methylphenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[6-chloro-4-(4-methylphenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea
PubChem CID11743047
Molecular FormulaC23H16ClF2N3O
Molecular Weight423.85 g/mol
Exact Mass423.09
IUPAC Name1-[6-chloro-4-(4-methylphenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea
SMILESCc1ccc(-c2c(NC(=O)Nc3ccc(F)cc3F)cnc3ccc(Cl)cc23)cc1
InChIInChI=1S/C23H16ClF2N3O/c1-13-2-4-14(5-3-13)22-17-10-15(24)6-8-19(17)27-12-21(22)29-23(30)28-20-9-7-16(25)11-18(20)26/h2-12H,1H3,(H2,28,29,30)
InChIKeyHSMHDSNPKKSRFU-UHFFFAOYSA-N
XLogP6.79
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.85
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-4-(4-methylphenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[6-chloro-4-(4-methylphenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea (CID 11743047) is 1-[6-chloro-4-(4-methylphenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[6-chloro-4-(4-methylphenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[6-chloro-4-(4-methylphenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea is Cc1ccc(-c2c(NC(=O)Nc3ccc(F)cc3F)cnc3ccc(Cl)cc23)cc1.
What is the InChIKey of 1-[6-chloro-4-(4-methylphenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea?
The InChIKey is HSMHDSNPKKSRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N3O/c1-13-2-4-14(5-3-13)22-17-10-15(24)6-8-19(17)27-12-21(22)29-23(30)28-20-9-7-16(25)11-18(20)26/h2-12H,1H3,(H2,28,29,30).
What are the key properties of 1-[6-chloro-4-(4-methylphenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea?
1-[6-chloro-4-(4-methylphenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea has a molecular weight of 423.85 g/mol, XLogP of 6.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-4-(4-methylphenyl)quinolin-3-yl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 11743047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).