4-[(3,4-dihydroxybenzoyl)amino]-3-fluorobenzoic acid

C14H10FNO5 — CID 107728087

IUPAC4-[(3,4-dihydroxybenzoyl)amino]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccc(O)c(O)c2)c(F)c1
InChIInChI=1S/C14H10FNO5/c15-9-5-8(14(20)21)1-3-10(9)16-13(19)7-2-4-11(17)12(18)6-7/h1-6,17-18H,(H,16,19)(H,20,21)
InChIKeyZYKBMKPDGSSXOM-UHFFFAOYSA-N
MW291.23 g/mol
LogP2.19
Rot. Bonds3

About 4-[(3,4-dihydroxybenzoyl)amino]-3-fluorobenzoic acid

4-[(3,4-dihydroxybenzoyl)amino]-3-fluorobenzoic acid (PubChem CID 107728087) has the molecular formula C14H10FNO5 and a molecular weight of 291.23 g/mol. Its IUPAC name is 4-[(3,4-dihydroxybenzoyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(3,4-dihydroxybenzoyl)amino]-3-fluorobenzoic acid
PubChem CID107728087
Molecular FormulaC14H10FNO5
Molecular Weight291.23 g/mol
Exact Mass291.05
IUPAC Name4-[(3,4-dihydroxybenzoyl)amino]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2ccc(O)c(O)c2)c(F)c1
InChIInChI=1S/C14H10FNO5/c15-9-5-8(14(20)21)1-3-10(9)16-13(19)7-2-4-11(17)12(18)6-7/h1-6,17-18H,(H,16,19)(H,20,21)
InChIKeyZYKBMKPDGSSXOM-UHFFFAOYSA-N
XLogP2.19
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(4-amino-3-fluorobenzoyl)amino]-3-fluorobenzoic acid
CID 63189025
3-fluoro-4-[(2-hydroxybenzoyl)amino]benzoic acid
CID 63190129
4-[(3,4-dichlorobenzoyl)amino]-3-fluorobenzoic acid
CID 63190261
4-[(2-chloropyridine-4-carbonyl)amino]-3-fluorobenzoic acid
CID 103871818
4-[(3,5-dimethylbenzoyl)amino]-3-fluorobenzoic acid
CID 63189775
3-fluoro-4-(pyrimidine-5-carbonylamino)benzoic acid
CID 102921504
3-fluoro-4-(pyridazine-4-carbonylamino)benzoic acid
CID 112555172
3-fluoro-4-[(3-hydroxypyridine-2-carbonyl)amino]benzoic acid
CID 63189731
3-fluoro-4-[(5-fluoropyridine-3-carbonyl)amino]benzoic acid
CID 115867825
4-[(4-tert-butylbenzoyl)amino]-3-hydroxybenzoic acid
CID 108744180
N-(5-bromo-2-fluorophenyl)-3,4-dihydroxybenzamide
CID 103955653
3-fluoro-4-(thiadiazole-5-carbonylamino)benzoic acid
CID 55157917

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dihydroxybenzoyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[(3,4-dihydroxybenzoyl)amino]-3-fluorobenzoic acid (CID 107728087) is 4-[(3,4-dihydroxybenzoyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(3,4-dihydroxybenzoyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(3,4-dihydroxybenzoyl)amino]-3-fluorobenzoic acid is O=C(O)c1ccc(NC(=O)c2ccc(O)c(O)c2)c(F)c1.
What is the InChIKey of 4-[(3,4-dihydroxybenzoyl)amino]-3-fluorobenzoic acid?
The InChIKey is ZYKBMKPDGSSXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO5/c15-9-5-8(14(20)21)1-3-10(9)16-13(19)7-2-4-11(17)12(18)6-7/h1-6,17-18H,(H,16,19)(H,20,21).
What are the key properties of 4-[(3,4-dihydroxybenzoyl)amino]-3-fluorobenzoic acid?
4-[(3,4-dihydroxybenzoyl)amino]-3-fluorobenzoic acid has a molecular weight of 291.23 g/mol, XLogP of 2.19, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dihydroxybenzoyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 107728087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).