2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic acid

C14H15NO7 — CID 168569978

IUPAC2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic acid
SMILESCOC(=O)/C=C(/Nc1ccc(OC)cc1C(=O)O)C(=O)OC
InChIInChI=1S/C14H15NO7/c1-20-8-4-5-10(9(6-8)13(17)18)15-11(14(19)22-3)7-12(16)21-2/h4-7,15H,1-3H3,(H,17,18)/b11-7+
InChIKeyREZKPKALGLMZBU-YRNVUSSQSA-N
MW309.27 g/mol
LogP1.04
Rot. Bonds6

About 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic acid

2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic acid (PubChem CID 168569978) has the molecular formula C14H15NO7 and a molecular weight of 309.27 g/mol. Its IUPAC name is 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic acid
PubChem CID168569978
Molecular FormulaC14H15NO7
Molecular Weight309.27 g/mol
Exact Mass309.08
IUPAC Name2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic acid
SMILESCOC(=O)/C=C(/Nc1ccc(OC)cc1C(=O)O)C(=O)OC
InChIInChI=1S/C14H15NO7/c1-20-8-4-5-10(9(6-8)13(17)18)15-11(14(19)22-3)7-12(16)21-2/h4-7,15H,1-3H3,(H,17,18)/b11-7+
InChIKeyREZKPKALGLMZBU-YRNVUSSQSA-N
XLogP1.04
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic 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

2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid
CID 168566607
dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate
CID 168568946
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-nitrobenzoic acid
CID 168566950
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid
CID 168566055
dimethyl (E)-2-(5-methoxy-2-nitroanilino)but-2-enedioate
CID 168569594
4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-iodo-2-methoxybenzoic acid
CID 168569574
5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid
CID 168565944
5-methoxy-2-(phenoxycarbonylamino)benzoic acid
CID 115411200
2-(diethylcarbamoylamino)-5-methoxybenzoic acid
CID 113304987
5-methoxy-2-(3-methylbut-2-enylcarbamoylamino)benzoic acid
CID 106191120
2-(heptanoylamino)-5-methoxybenzoic acid
CID 115410928
5-methoxy-2-(octanoylamino)benzoic acid
CID 78980039

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic acid?
The IUPAC name of 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic acid (CID 168569978) is 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic acid?
The canonical SMILES for 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic acid is COC(=O)/C=C(/Nc1ccc(OC)cc1C(=O)O)C(=O)OC.
What is the InChIKey of 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic acid?
The InChIKey is REZKPKALGLMZBU-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H15NO7/c1-20-8-4-5-10(9(6-8)13(17)18)15-11(14(19)22-3)7-12(16)21-2/h4-7,15H,1-3H3,(H,17,18)/b11-7+.
What are the key properties of 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic acid?
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic acid has a molecular weight of 309.27 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic acid is sourced from PubChem (CID 168569978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).