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

C16H10ClF2NO5 — CID 176888993

IUPAC2-[2-(4-chloro-2-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid
SMILESCc1c(F)cc(C(=O)O)c(C(=O)Cc2ccc(Cl)cc2F)c1[N+](=O)[O-]
InChIInChI=1S/C16H10ClF2NO5/c1-7-11(18)6-10(16(22)23)14(15(7)20(24)25)13(21)4-8-2-3-9(17)5-12(8)19/h2-3,5-6H,4H2,1H3,(H,22,23)
InChIKeyMPPGQQJMKNEZJS-UHFFFAOYSA-N
MW369.71 g/mol
LogP3.96
Rot. Bonds5

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

2-[2-(4-chloro-2-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid (PubChem CID 176888993) has the molecular formula C16H10ClF2NO5 and a molecular weight of 369.71 g/mol. Its IUPAC name is 2-[2-(4-chloro-2-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[2-(4-chloro-2-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid
PubChem CID176888993
Molecular FormulaC16H10ClF2NO5
Molecular Weight369.71 g/mol
Exact Mass369.02
IUPAC Name2-[2-(4-chloro-2-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid
SMILESCc1c(F)cc(C(=O)O)c(C(=O)Cc2ccc(Cl)cc2F)c1[N+](=O)[O-]
InChIInChI=1S/C16H10ClF2NO5/c1-7-11(18)6-10(16(22)23)14(15(7)20(24)25)13(21)4-8-2-3-9(17)5-12(8)19/h2-3,5-6H,4H2,1H3,(H,22,23)
InChIKeyMPPGQQJMKNEZJS-UHFFFAOYSA-N
XLogP3.96
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.71
LogP ≤ 53.96
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-(2-chlorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid
CID 176888992
2-[2-(4-cyano-3-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid
CID 176888990
4-fluoro-3-methyl-2-nitrobenzoic acid
CID 53430691
1-(4-chloro-2,5-difluorophenyl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 115816050
2,5-difluoro-3-methyl-4-nitrobenzoic acid
CID 23284780
2-(4-chloro-2-fluorophenyl)acetic acid
CID 2757563
2-(4-chloro-2-fluorophenyl)-1-(4-chlorophenyl)ethanone
CID 114853604
2-(4-chloro-2-fluorophenyl)-1-(2,3-dichlorophenyl)ethanone
CID 115815728
1-(2-bromo-3,4-difluorophenyl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 107538110
2-(4-bromo-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)ethanone
CID 63081571
1-(5-chloro-2-fluorophenyl)-2-(2-chloro-4-methylphenyl)ethanone
CID 106865288
2,5-difluoro-4-methyl-3-nitrobenzamide
CID 169268617

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-2-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid?
The IUPAC name of 2-[2-(4-chloro-2-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid (CID 176888993) is 2-[2-(4-chloro-2-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid.
What is the SMILES notation for 2-[2-(4-chloro-2-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid?
The canonical SMILES for 2-[2-(4-chloro-2-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid is Cc1c(F)cc(C(=O)O)c(C(=O)Cc2ccc(Cl)cc2F)c1[N+](=O)[O-].
What is the InChIKey of 2-[2-(4-chloro-2-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid?
The InChIKey is MPPGQQJMKNEZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF2NO5/c1-7-11(18)6-10(16(22)23)14(15(7)20(24)25)13(21)4-8-2-3-9(17)5-12(8)19/h2-3,5-6H,4H2,1H3,(H,22,23).
What are the key properties of 2-[2-(4-chloro-2-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid?
2-[2-(4-chloro-2-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid has a molecular weight of 369.71 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-2-fluorophenyl)acetyl]-5-fluoro-4-methyl-3-nitrobenzoic acid is sourced from PubChem (CID 176888993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).