3-[4-(3-aminobenzoyl)oxybut-2-enoylamino]benzoic acid

C18H16N2O5 — CID 123258606

IUPAC3-[4-(3-aminobenzoyl)oxybut-2-enoylamino]benzoic acid
SMILESNc1cccc(C(=O)OCC=CC(=O)Nc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C18H16N2O5/c19-14-6-1-5-13(10-14)18(24)25-9-3-8-16(21)20-15-7-2-4-12(11-15)17(22)23/h1-8,10-11H,9,19H2,(H,20,21)(H,22,23)
InChIKeyMDTZGWRVBGXRPR-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.32
Rot. Bonds6

About 3-[4-(3-aminobenzoyl)oxybut-2-enoylamino]benzoic acid

3-[4-(3-aminobenzoyl)oxybut-2-enoylamino]benzoic acid (PubChem CID 123258606) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 3-[4-(3-aminobenzoyl)oxybut-2-enoylamino]benzoic acid.

Molecular Properties

Compound Name3-[4-(3-aminobenzoyl)oxybut-2-enoylamino]benzoic acid
PubChem CID123258606
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name3-[4-(3-aminobenzoyl)oxybut-2-enoylamino]benzoic acid
SMILESNc1cccc(C(=O)OCC=CC(=O)Nc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C18H16N2O5/c19-14-6-1-5-13(10-14)18(24)25-9-3-8-16(21)20-15-7-2-4-12(11-15)17(22)23/h1-8,10-11H,9,19H2,(H,20,21)(H,22,23)
InChIKeyMDTZGWRVBGXRPR-UHFFFAOYSA-N
XLogP2.32
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-(3-aminobenzoyl)oxybut-2-enoylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-aminophenyl)pent-2-enamide
CID 123923542
4-oxo-4-(3-propoxycarbonylanilino)but-2-enoic acid
CID 2787757
3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 76973010
prop-2-enyl 3-aminobenzoate;hydrochloride
CID 18930598
3-aminobenzoic acid;azane
CID 159954068
3-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 11962227
3-[[(2E)-2-hydroxyiminoacetyl]amino]benzoic acid
CID 6869196
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoic acid
CID 748204
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 732141
3-aminobenzoic acid;ethoxyethane
CID 70021717
[(Z)-but-2-enyl] 3-(pyridin-4-ylamino)benzoate
CID 143301176
3-(3-aminobenzoyl)benzoic acid
CID 18974175

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-aminobenzoyl)oxybut-2-enoylamino]benzoic acid?
The IUPAC name of 3-[4-(3-aminobenzoyl)oxybut-2-enoylamino]benzoic acid (CID 123258606) is 3-[4-(3-aminobenzoyl)oxybut-2-enoylamino]benzoic acid.
What is the SMILES notation for 3-[4-(3-aminobenzoyl)oxybut-2-enoylamino]benzoic acid?
The canonical SMILES for 3-[4-(3-aminobenzoyl)oxybut-2-enoylamino]benzoic acid is Nc1cccc(C(=O)OCC=CC(=O)Nc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[4-(3-aminobenzoyl)oxybut-2-enoylamino]benzoic acid?
The InChIKey is MDTZGWRVBGXRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c19-14-6-1-5-13(10-14)18(24)25-9-3-8-16(21)20-15-7-2-4-12(11-15)17(22)23/h1-8,10-11H,9,19H2,(H,20,21)(H,22,23).
What are the key properties of 3-[4-(3-aminobenzoyl)oxybut-2-enoylamino]benzoic acid?
3-[4-(3-aminobenzoyl)oxybut-2-enoylamino]benzoic acid has a molecular weight of 340.34 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-aminobenzoyl)oxybut-2-enoylamino]benzoic acid is sourced from PubChem (CID 123258606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).