4-[[(2E,4E)-5-amino-2-(2-carboxyethyl)penta-2,4-dienylidene]amino]benzoic acid

C15H16N2O4 — CID 141268597

IUPAC4-[[(2E,4E)-5-amino-2-(2-carboxyethyl)penta-2,4-dienylidene]amino]benzoic acid
SMILESN/C=C/C=C(/C=N/c1ccc(C(=O)O)cc1)CCC(=O)O
InChIInChI=1S/C15H16N2O4/c16-9-1-2-11(3-8-14(18)19)10-17-13-6-4-12(5-7-13)15(20)21/h1-2,4-7,9-10H,3,8,16H2,(H,18,19)(H,20,21)/b9-1+,11-2+,17-10+
InChIKeyOFCMYGQZPLGYNW-KJHWIERDSA-N
MW288.30 g/mol
LogP2.35
Rot. Bonds7

About 4-[[(2E,4E)-5-amino-2-(2-carboxyethyl)penta-2,4-dienylidene]amino]benzoic acid

4-[[(2E,4E)-5-amino-2-(2-carboxyethyl)penta-2,4-dienylidene]amino]benzoic acid (PubChem CID 141268597) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-[[(2E,4E)-5-amino-2-(2-carboxyethyl)penta-2,4-dienylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2E,4E)-5-amino-2-(2-carboxyethyl)penta-2,4-dienylidene]amino]benzoic acid
PubChem CID141268597
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name4-[[(2E,4E)-5-amino-2-(2-carboxyethyl)penta-2,4-dienylidene]amino]benzoic acid
SMILESN/C=C/C=C(/C=N/c1ccc(C(=O)O)cc1)CCC(=O)O
InChIInChI=1S/C15H16N2O4/c16-9-1-2-11(3-8-14(18)19)10-17-13-6-4-12(5-7-13)15(20)21/h1-2,4-7,9-10H,3,8,16H2,(H,18,19)(H,20,21)/b9-1+,11-2+,17-10+
InChIKeyOFCMYGQZPLGYNW-KJHWIERDSA-N
XLogP2.35
TPSA112.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[[(2E,4E)-5-amino-2-(2-carboxyethyl)penta-2,4-dienylidene]amino]benzoic acid with MolForge

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Related Compounds

4-[[6-carboxy-4-[(4-carboxyphenyl)iminomethyl]hexa-1,3-dienyl]amino]benzoic acid;hydrobromide
CID 173038596
(Z)-5-anilino-4-(phenyliminomethyl)pent-4-enoic acid
CID 87428131
4-(ethylideneamino)benzoic acid
CID 58717150
butanedioic acid;propane-1,3-diol;terephthalic acid
CID 163992644
4-[[4-[(4-carboxyphenyl)iminomethyl]phenyl]methylideneamino]benzoic acid
CID 3419658
4-phenyldiazenylbenzoic acid
CID 15276
(Z)-but-2-enedioic acid;hexanedioic acid;terephthalic acid
CID 174787525
butanedioic acid;2-hydroxypropanoic acid;terephthalic acid
CID 174890321
terephthalic acid
CID 160582437
4-[(4-hydroxyphenyl)methylideneamino]benzoic acid
CID 2306645
4-amino-4-[(4-hydroxyphenyl)iminomethylimino]butanoic acid
CID 143385305
lithium;copper;hydride;terephthalic acid
CID 175298386

Frequently Asked Questions

What is the IUPAC name of 4-[[(2E,4E)-5-amino-2-(2-carboxyethyl)penta-2,4-dienylidene]amino]benzoic acid?
The IUPAC name of 4-[[(2E,4E)-5-amino-2-(2-carboxyethyl)penta-2,4-dienylidene]amino]benzoic acid (CID 141268597) is 4-[[(2E,4E)-5-amino-2-(2-carboxyethyl)penta-2,4-dienylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[(2E,4E)-5-amino-2-(2-carboxyethyl)penta-2,4-dienylidene]amino]benzoic acid?
The canonical SMILES for 4-[[(2E,4E)-5-amino-2-(2-carboxyethyl)penta-2,4-dienylidene]amino]benzoic acid is N/C=C/C=C(/C=N/c1ccc(C(=O)O)cc1)CCC(=O)O.
What is the InChIKey of 4-[[(2E,4E)-5-amino-2-(2-carboxyethyl)penta-2,4-dienylidene]amino]benzoic acid?
The InChIKey is OFCMYGQZPLGYNW-KJHWIERDSA-N. The full InChI is InChI=1S/C15H16N2O4/c16-9-1-2-11(3-8-14(18)19)10-17-13-6-4-12(5-7-13)15(20)21/h1-2,4-7,9-10H,3,8,16H2,(H,18,19)(H,20,21)/b9-1+,11-2+,17-10+.
What are the key properties of 4-[[(2E,4E)-5-amino-2-(2-carboxyethyl)penta-2,4-dienylidene]amino]benzoic acid?
4-[[(2E,4E)-5-amino-2-(2-carboxyethyl)penta-2,4-dienylidene]amino]benzoic acid has a molecular weight of 288.30 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2E,4E)-5-amino-2-(2-carboxyethyl)penta-2,4-dienylidene]amino]benzoic acid is sourced from PubChem (CID 141268597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).