2-amino-5-[[3-carboxy-4-(4-fluoroanilino)phenyl]methyl]benzoic acid

C21H17FN2O4 — CID 25051400

IUPAC2-amino-5-[[3-carboxy-4-(4-fluoroanilino)phenyl]methyl]benzoic acid
SMILESNc1ccc(Cc2ccc(Nc3ccc(F)cc3)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C21H17FN2O4/c22-14-3-5-15(6-4-14)24-19-8-2-13(11-17(19)21(27)28)9-12-1-7-18(23)16(10-12)20(25)26/h1-8,10-11,24H,9,23H2,(H,25,26)(H,27,28)
InChIKeyLVNOMPXHDGKWPZ-UHFFFAOYSA-N
MW380.38 g/mol
LogP4.14
Rot. Bonds6

About 2-amino-5-[[3-carboxy-4-(4-fluoroanilino)phenyl]methyl]benzoic acid

2-amino-5-[[3-carboxy-4-(4-fluoroanilino)phenyl]methyl]benzoic acid (PubChem CID 25051400) has the molecular formula C21H17FN2O4 and a molecular weight of 380.38 g/mol. Its IUPAC name is 2-amino-5-[[3-carboxy-4-(4-fluoroanilino)phenyl]methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-5-[[3-carboxy-4-(4-fluoroanilino)phenyl]methyl]benzoic acid
PubChem CID25051400
Molecular FormulaC21H17FN2O4
Molecular Weight380.38 g/mol
Exact Mass380.12
IUPAC Name2-amino-5-[[3-carboxy-4-(4-fluoroanilino)phenyl]methyl]benzoic acid
SMILESNc1ccc(Cc2ccc(Nc3ccc(F)cc3)c(C(=O)O)c2)cc1C(=O)O
InChIInChI=1S/C21H17FN2O4/c22-14-3-5-15(6-4-14)24-19-8-2-13(11-17(19)21(27)28)9-12-1-7-18(23)16(10-12)20(25)26/h1-8,10-11,24H,9,23H2,(H,25,26)(H,27,28)
InChIKeyLVNOMPXHDGKWPZ-UHFFFAOYSA-N
XLogP4.14
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-(4-fluoroanilino)benzoic acid
CID 54887987
2-(4-bromo-2-fluoroanilino)-5-[[4-(4-bromo-2-fluoroanilino)-3-carboxyphenyl]methyl]benzoic acid
CID 25051236
2-(4-fluoroanilino)-5-methylbenzoic acid
CID 55222818
2-amino-5-(2,5-difluoroanilino)benzoic acid
CID 55021325
2-amino-5-benzylbenzoic acid
CID 23538086
2-amino-4-[(4-amino-3-carboxyphenyl)methyl]benzoic acid
CID 928521
2-(3,5-difluoroanilino)-5-fluorobenzoic acid
CID 82535820
2-[(2-amino-5-fluorobenzoyl)amino]-5-fluorobenzoic acid
CID 61157616
2-amino-5-fluoro-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 110451935
2-amino-5-(5-bromo-2-fluoroanilino)benzoic acid
CID 55024972
2-amino-5-(2-bromo-5-fluoroanilino)benzamide
CID 107637874
5-[(2-amino-5-fluorobenzoyl)amino]-2-fluorobenzoic acid
CID 43712158

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[3-carboxy-4-(4-fluoroanilino)phenyl]methyl]benzoic acid?
The IUPAC name of 2-amino-5-[[3-carboxy-4-(4-fluoroanilino)phenyl]methyl]benzoic acid (CID 25051400) is 2-amino-5-[[3-carboxy-4-(4-fluoroanilino)phenyl]methyl]benzoic acid.
What is the SMILES notation for 2-amino-5-[[3-carboxy-4-(4-fluoroanilino)phenyl]methyl]benzoic acid?
The canonical SMILES for 2-amino-5-[[3-carboxy-4-(4-fluoroanilino)phenyl]methyl]benzoic acid is Nc1ccc(Cc2ccc(Nc3ccc(F)cc3)c(C(=O)O)c2)cc1C(=O)O.
What is the InChIKey of 2-amino-5-[[3-carboxy-4-(4-fluoroanilino)phenyl]methyl]benzoic acid?
The InChIKey is LVNOMPXHDGKWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O4/c22-14-3-5-15(6-4-14)24-19-8-2-13(11-17(19)21(27)28)9-12-1-7-18(23)16(10-12)20(25)26/h1-8,10-11,24H,9,23H2,(H,25,26)(H,27,28).
What are the key properties of 2-amino-5-[[3-carboxy-4-(4-fluoroanilino)phenyl]methyl]benzoic acid?
2-amino-5-[[3-carboxy-4-(4-fluoroanilino)phenyl]methyl]benzoic acid has a molecular weight of 380.38 g/mol, XLogP of 4.14, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[3-carboxy-4-(4-fluoroanilino)phenyl]methyl]benzoic acid is sourced from PubChem (CID 25051400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).