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

C16H11ClFNO5 — CID 176888992

IUPAC2-[2-(2-chlorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid
SMILESCc1c(F)cc(C(=O)O)c(C(=O)Cc2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C16H11ClFNO5/c1-8-12(18)7-10(16(21)22)14(15(8)19(23)24)13(20)6-9-4-2-3-5-11(9)17/h2-5,7H,6H2,1H3,(H,21,22)
InChIKeyQNQUCLOUCNWOGV-UHFFFAOYSA-N
MW351.72 g/mol
LogP3.82
Rot. Bonds5

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

2-[2-(2-chlorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid (PubChem CID 176888992) has the molecular formula C16H11ClFNO5 and a molecular weight of 351.72 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid
PubChem CID176888992
Molecular FormulaC16H11ClFNO5
Molecular Weight351.72 g/mol
Exact Mass351.03
IUPAC Name2-[2-(2-chlorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid
SMILESCc1c(F)cc(C(=O)O)c(C(=O)Cc2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C16H11ClFNO5/c1-8-12(18)7-10(16(21)22)14(15(8)19(23)24)13(20)6-9-4-2-3-5-11(9)17/h2-5,7H,6H2,1H3,(H,21,22)
InChIKeyQNQUCLOUCNWOGV-UHFFFAOYSA-N
XLogP3.82
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.72
LogP ≤ 53.82
H-Bond Donors ≤ 51
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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Related Compounds

2-[2-(4-chloro-2-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid
CID 176888993
2-[2-(4-cyano-3-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid
CID 176888990
2-(2-chlorophenyl)-1-(2-fluoro-5-methylphenyl)ethanone
CID 62516230
4-fluoro-3-methyl-2-nitrobenzoic acid
CID 53430691
1-(2-chloro-4-fluoro-5-methylphenyl)-2-(2-chlorophenyl)ethanone
CID 81045569
2-(2-chlorophenyl)-1-(2,4,6-trifluorophenyl)ethanone
CID 43160565
2-(2-chlorophenyl)-1-(2,6-difluoro-3-methylphenyl)ethanone
CID 82815251
2,5-difluoro-3-methyl-4-nitrobenzoic acid
CID 23284780
2-(2-chlorophenyl)-1-(5-fluoro-2-hydroxyphenyl)ethanone
CID 2778590
2,5-difluoro-4-methyl-3-nitrobenzamide
CID 169268617
1-(3-chloro-4-methylphenyl)-2-(2-chlorophenyl)ethanone
CID 63528027
phenyl N-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)carbamate
CID 18615646

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid?
The IUPAC name of 2-[2-(2-chlorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid (CID 176888992) is 2-[2-(2-chlorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid.
What is the SMILES notation for 2-[2-(2-chlorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid?
The canonical SMILES for 2-[2-(2-chlorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid is Cc1c(F)cc(C(=O)O)c(C(=O)Cc2ccccc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-[2-(2-chlorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid?
The InChIKey is QNQUCLOUCNWOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO5/c1-8-12(18)7-10(16(21)22)14(15(8)19(23)24)13(20)6-9-4-2-3-5-11(9)17/h2-5,7H,6H2,1H3,(H,21,22).
What are the key properties of 2-[2-(2-chlorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid?
2-[2-(2-chlorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid has a molecular weight of 351.72 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid is sourced from PubChem (CID 176888992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).