4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid

C27H19ClFN3O6 — CID 86300046

IUPAC4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(Cc2ccc(F)cc2)n2ccc(-c3cc(Cl)ccc3[N+](=O)[O-])cc2=O)cc1
InChIInChI=1S/C27H19ClFN3O6/c28-19-5-10-23(32(37)38)22(15-19)18-11-12-31(25(33)14-18)24(13-16-1-6-20(29)7-2-16)26(34)30-21-8-3-17(4-9-21)27(35)36/h1-12,14-15,24H,13H2,(H,30,34)(H,35,36)
InChIKeyICCKEICUAMBIRM-UHFFFAOYSA-N
MW535.92 g/mol
LogP5.34
Rot. Bonds8

About 4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid

4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid (PubChem CID 86300046) has the molecular formula C27H19ClFN3O6 and a molecular weight of 535.92 g/mol. Its IUPAC name is 4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid
PubChem CID86300046
Molecular FormulaC27H19ClFN3O6
Molecular Weight535.92 g/mol
Exact Mass535.09
IUPAC Name4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(Cc2ccc(F)cc2)n2ccc(-c3cc(Cl)ccc3[N+](=O)[O-])cc2=O)cc1
InChIInChI=1S/C27H19ClFN3O6/c28-19-5-10-23(32(37)38)22(15-19)18-11-12-31(25(33)14-18)24(13-16-1-6-20(29)7-2-16)26(34)30-21-8-3-17(4-9-21)27(35)36/h1-12,14-15,24H,13H2,(H,30,34)(H,35,36)
InChIKeyICCKEICUAMBIRM-UHFFFAOYSA-N
XLogP5.34
TPSA131.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.92
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid (CID 86300046) is 4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C(Cc2ccc(F)cc2)n2ccc(-c3cc(Cl)ccc3[N+](=O)[O-])cc2=O)cc1.
What is the InChIKey of 4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid?
The InChIKey is ICCKEICUAMBIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClFN3O6/c28-19-5-10-23(32(37)38)22(15-19)18-11-12-31(25(33)14-18)24(13-16-1-6-20(29)7-2-16)26(34)30-21-8-3-17(4-9-21)27(35)36/h1-12,14-15,24H,13H2,(H,30,34)(H,35,36).
What are the key properties of 4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid?
4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid has a molecular weight of 535.92 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(5-chloro-2-nitrophenyl)-2-oxo-1-pyridinyl]-3-(4-fluorophenyl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 86300046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).