1-[6-chloro-4-(2-methylphenyl)quinolin-3-yl]-3-(4-fluoro-3-nitrophenyl)urea

C23H16ClFN4O3 — CID 15035149

IUPAC1-[6-chloro-4-(2-methylphenyl)quinolin-3-yl]-3-(4-fluoro-3-nitrophenyl)urea
SMILESCc1ccccc1-c1c(NC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cnc2ccc(Cl)cc12
InChIInChI=1S/C23H16ClFN4O3/c1-13-4-2-3-5-16(13)22-17-10-14(24)6-9-19(17)26-12-20(22)28-23(30)27-15-7-8-18(25)21(11-15)29(31)32/h2-12H,1H3,(H2,27,28,30)
InChIKeyYEYUPPACBPQBIJ-UHFFFAOYSA-N
MW450.86 g/mol
LogP6.55
Rot. Bonds4

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

1-[6-chloro-4-(2-methylphenyl)quinolin-3-yl]-3-(4-fluoro-3-nitrophenyl)urea (PubChem CID 15035149) has the molecular formula C23H16ClFN4O3 and a molecular weight of 450.86 g/mol. Its IUPAC name is 1-[6-chloro-4-(2-methylphenyl)quinolin-3-yl]-3-(4-fluoro-3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[6-chloro-4-(2-methylphenyl)quinolin-3-yl]-3-(4-fluoro-3-nitrophenyl)urea
PubChem CID15035149
Molecular FormulaC23H16ClFN4O3
Molecular Weight450.86 g/mol
Exact Mass450.09
IUPAC Name1-[6-chloro-4-(2-methylphenyl)quinolin-3-yl]-3-(4-fluoro-3-nitrophenyl)urea
SMILESCc1ccccc1-c1c(NC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cnc2ccc(Cl)cc12
InChIInChI=1S/C23H16ClFN4O3/c1-13-4-2-3-5-16(13)22-17-10-14(24)6-9-19(17)26-12-20(22)28-23(30)27-15-7-8-18(25)21(11-15)29(31)32/h2-12H,1H3,(H2,27,28,30)
InChIKeyYEYUPPACBPQBIJ-UHFFFAOYSA-N
XLogP6.55
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.86
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-4-(2-methylphenyl)quinolin-3-yl]-3-(4-fluoro-3-nitrophenyl)urea?
The IUPAC name of 1-[6-chloro-4-(2-methylphenyl)quinolin-3-yl]-3-(4-fluoro-3-nitrophenyl)urea (CID 15035149) is 1-[6-chloro-4-(2-methylphenyl)quinolin-3-yl]-3-(4-fluoro-3-nitrophenyl)urea.
What is the SMILES notation for 1-[6-chloro-4-(2-methylphenyl)quinolin-3-yl]-3-(4-fluoro-3-nitrophenyl)urea?
The canonical SMILES for 1-[6-chloro-4-(2-methylphenyl)quinolin-3-yl]-3-(4-fluoro-3-nitrophenyl)urea is Cc1ccccc1-c1c(NC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cnc2ccc(Cl)cc12.
What is the InChIKey of 1-[6-chloro-4-(2-methylphenyl)quinolin-3-yl]-3-(4-fluoro-3-nitrophenyl)urea?
The InChIKey is YEYUPPACBPQBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN4O3/c1-13-4-2-3-5-16(13)22-17-10-14(24)6-9-19(17)26-12-20(22)28-23(30)27-15-7-8-18(25)21(11-15)29(31)32/h2-12H,1H3,(H2,27,28,30).
What are the key properties of 1-[6-chloro-4-(2-methylphenyl)quinolin-3-yl]-3-(4-fluoro-3-nitrophenyl)urea?
1-[6-chloro-4-(2-methylphenyl)quinolin-3-yl]-3-(4-fluoro-3-nitrophenyl)urea has a molecular weight of 450.86 g/mol, XLogP of 6.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-4-(2-methylphenyl)quinolin-3-yl]-3-(4-fluoro-3-nitrophenyl)urea is sourced from PubChem (CID 15035149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).