2-[[2-[3-chloro-4-(3-fluoro-2-oxopropyl)anilino]acetyl]amino]benzoic acid

C18H16ClFN2O4 — CID 174556616

IUPAC2-[[2-[3-chloro-4-(3-fluoro-2-oxopropyl)anilino]acetyl]amino]benzoic acid
SMILESO=C(CF)Cc1ccc(NCC(=O)Nc2ccccc2C(=O)O)cc1Cl
InChIInChI=1S/C18H16ClFN2O4/c19-15-8-12(6-5-11(15)7-13(23)9-20)21-10-17(24)22-16-4-2-1-3-14(16)18(25)26/h1-6,8,21H,7,9-10H2,(H,22,24)(H,25,26)
InChIKeyBLSZIWRNNMRTOA-UHFFFAOYSA-N
MW378.79 g/mol
LogP3.17
Rot. Bonds8

About 2-[[2-[3-chloro-4-(3-fluoro-2-oxopropyl)anilino]acetyl]amino]benzoic acid

2-[[2-[3-chloro-4-(3-fluoro-2-oxopropyl)anilino]acetyl]amino]benzoic acid (PubChem CID 174556616) has the molecular formula C18H16ClFN2O4 and a molecular weight of 378.79 g/mol. Its IUPAC name is 2-[[2-[3-chloro-4-(3-fluoro-2-oxopropyl)anilino]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[3-chloro-4-(3-fluoro-2-oxopropyl)anilino]acetyl]amino]benzoic acid
PubChem CID174556616
Molecular FormulaC18H16ClFN2O4
Molecular Weight378.79 g/mol
Exact Mass378.08
IUPAC Name2-[[2-[3-chloro-4-(3-fluoro-2-oxopropyl)anilino]acetyl]amino]benzoic acid
SMILESO=C(CF)Cc1ccc(NCC(=O)Nc2ccccc2C(=O)O)cc1Cl
InChIInChI=1S/C18H16ClFN2O4/c19-15-8-12(6-5-11(15)7-13(23)9-20)21-10-17(24)22-16-4-2-1-3-14(16)18(25)26/h1-6,8,21H,7,9-10H2,(H,22,24)(H,25,26)
InChIKeyBLSZIWRNNMRTOA-UHFFFAOYSA-N
XLogP3.17
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.79
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[3-chloro-4-(3-fluoro-2-oxopropyl)anilino]acetyl]amino]benzoic acid with MolForge

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Related Compounds

2-[[2-(3-fluoroanilino)acetyl]amino]benzoic acid
CID 10850874
2-[[2-(3-methylanilino)acetyl]amino]benzoic acid
CID 10589114
2-[[2-(2-chlorophenyl)acetyl]amino]benzoic acid
CID 17296977
2-[[2-[2-acetyl-5-(aminomethyl)-4-chloroanilino]acetyl]amino]benzoic acid
CID 150845378
5-[(2-anilinoacetyl)amino]-2-chlorobenzoic acid
CID 60861944
2-[[2-(5-chloro-4-methyl-2-propanoylanilino)acetyl]amino]benzoic acid
CID 25025738
methyl 2-[[2-[3-chloro-4-(difluoromethoxy)anilino]acetyl]amino]benzoate
CID 9103322
2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]benzoic acid
CID 71835143
N-(2-chlorophenyl)-2-(3,5-dichloro-4-fluoroanilino)acetamide
CID 107573991
4-chloro-2-[[2-(3-chloroanilino)acetyl]amino]benzoic acid
CID 51051496
N-(1,3-benzodioxol-5-yl)-2-[[2-(3-chloro-4-fluoroanilino)acetyl]amino]benzamide
CID 4785291
methyl 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]acetyl]amino]benzoate
CID 9101546

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-chloro-4-(3-fluoro-2-oxopropyl)anilino]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[3-chloro-4-(3-fluoro-2-oxopropyl)anilino]acetyl]amino]benzoic acid (CID 174556616) is 2-[[2-[3-chloro-4-(3-fluoro-2-oxopropyl)anilino]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[3-chloro-4-(3-fluoro-2-oxopropyl)anilino]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[3-chloro-4-(3-fluoro-2-oxopropyl)anilino]acetyl]amino]benzoic acid is O=C(CF)Cc1ccc(NCC(=O)Nc2ccccc2C(=O)O)cc1Cl.
What is the InChIKey of 2-[[2-[3-chloro-4-(3-fluoro-2-oxopropyl)anilino]acetyl]amino]benzoic acid?
The InChIKey is BLSZIWRNNMRTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O4/c19-15-8-12(6-5-11(15)7-13(23)9-20)21-10-17(24)22-16-4-2-1-3-14(16)18(25)26/h1-6,8,21H,7,9-10H2,(H,22,24)(H,25,26).
What are the key properties of 2-[[2-[3-chloro-4-(3-fluoro-2-oxopropyl)anilino]acetyl]amino]benzoic acid?
2-[[2-[3-chloro-4-(3-fluoro-2-oxopropyl)anilino]acetyl]amino]benzoic acid has a molecular weight of 378.79 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-chloro-4-(3-fluoro-2-oxopropyl)anilino]acetyl]amino]benzoic acid is sourced from PubChem (CID 174556616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).