2-[2-(4-cyano-3-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid

C17H10F2N2O5 — CID 176888990

IUPAC2-[2-(4-cyano-3-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid
SMILESCc1c(F)cc(C(=O)O)c(C(=O)Cc2ccc(C#N)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C17H10F2N2O5/c1-8-12(18)6-11(17(23)24)15(16(8)21(25)26)14(22)5-9-2-3-10(7-20)13(19)4-9/h2-4,6H,5H2,1H3,(H,23,24)
InChIKeyVONXNWWDCJJFSQ-UHFFFAOYSA-N
MW360.27 g/mol
LogP3.18
Rot. Bonds5

About 2-[2-(4-cyano-3-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid

2-[2-(4-cyano-3-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid (PubChem CID 176888990) has the molecular formula C17H10F2N2O5 and a molecular weight of 360.27 g/mol. Its IUPAC name is 2-[2-(4-cyano-3-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[2-(4-cyano-3-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid
PubChem CID176888990
Molecular FormulaC17H10F2N2O5
Molecular Weight360.27 g/mol
Exact Mass360.06
IUPAC Name2-[2-(4-cyano-3-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid
SMILESCc1c(F)cc(C(=O)O)c(C(=O)Cc2ccc(C#N)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C17H10F2N2O5/c1-8-12(18)6-11(17(23)24)15(16(8)21(25)26)14(22)5-9-2-3-10(7-20)13(19)4-9/h2-4,6H,5H2,1H3,(H,23,24)
InChIKeyVONXNWWDCJJFSQ-UHFFFAOYSA-N
XLogP3.18
TPSA121.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[2-(4-cyano-3-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid?
The IUPAC name of 2-[2-(4-cyano-3-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid (CID 176888990) is 2-[2-(4-cyano-3-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid.
What is the SMILES notation for 2-[2-(4-cyano-3-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid?
The canonical SMILES for 2-[2-(4-cyano-3-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid is Cc1c(F)cc(C(=O)O)c(C(=O)Cc2ccc(C#N)c(F)c2)c1[N+](=O)[O-].
What is the InChIKey of 2-[2-(4-cyano-3-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid?
The InChIKey is VONXNWWDCJJFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F2N2O5/c1-8-12(18)6-11(17(23)24)15(16(8)21(25)26)14(22)5-9-2-3-10(7-20)13(19)4-9/h2-4,6H,5H2,1H3,(H,23,24).
What are the key properties of 2-[2-(4-cyano-3-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid?
2-[2-(4-cyano-3-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid has a molecular weight of 360.27 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyano-3-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid is sourced from PubChem (CID 176888990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).