4-[[3-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenyl]-3-oxopropanoyl]amino]benzoic acid

C22H20N2O8 — CID 168568509

IUPAC4-[[3-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenyl]-3-oxopropanoyl]amino]benzoic acid
SMILESCOC(=O)/C=C(/Nc1ccc(C(=O)CC(=O)Nc2ccc(C(=O)O)cc2)cc1)C(=O)OC
InChIInChI=1S/C22H20N2O8/c1-31-20(27)11-17(22(30)32-2)23-15-7-3-13(4-8-15)18(25)12-19(26)24-16-9-5-14(6-10-16)21(28)29/h3-11,23H,12H2,1-2H3,(H,24,26)(H,28,29)/b17-11+
InChIKeyWISQIXWFDRMKEA-GZTJUZNOSA-N
MW440.41 g/mol
LogP2.24
Rot. Bonds9

About 4-[[3-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenyl]-3-oxopropanoyl]amino]benzoic acid

4-[[3-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenyl]-3-oxopropanoyl]amino]benzoic acid (PubChem CID 168568509) has the molecular formula C22H20N2O8 and a molecular weight of 440.41 g/mol. Its IUPAC name is 4-[[3-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenyl]-3-oxopropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenyl]-3-oxopropanoyl]amino]benzoic acid
PubChem CID168568509
Molecular FormulaC22H20N2O8
Molecular Weight440.41 g/mol
Exact Mass440.12
IUPAC Name4-[[3-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenyl]-3-oxopropanoyl]amino]benzoic acid
SMILESCOC(=O)/C=C(/Nc1ccc(C(=O)CC(=O)Nc2ccc(C(=O)O)cc2)cc1)C(=O)OC
InChIInChI=1S/C22H20N2O8/c1-31-20(27)11-17(22(30)32-2)23-15-7-3-13(4-8-15)18(25)12-19(26)24-16-9-5-14(6-10-16)21(28)29/h3-11,23H,12H2,1-2H3,(H,24,26)(H,28,29)/b17-11+
InChIKeyWISQIXWFDRMKEA-GZTJUZNOSA-N
XLogP2.24
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[3-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenyl]-3-oxopropanoyl]amino]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

dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
dimethyl (Z)-2-[4-(trifluoromethyl)anilino]but-2-enedioate
CID 51402174
4-[[(Z)-4-methoxy-1,4-dioxo-1-(propan-2-ylamino)but-2-en-2-yl]amino]benzoic acid
CID 16648127
dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
CID 168570010
dimethyl (E)-2-[4-(cyclopentylcarbamoyl)anilino]but-2-enedioate
CID 168568513
dimethyl (E)-2-[4-(2,2,2-trifluoroethoxy)anilino]but-2-enedioate
CID 168568796
N,3-bis(4-methoxyphenyl)-3-oxopropanamide
CID 23763529
5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid
CID 168565944
dimethyl (E)-2-(4-heptoxycarbonylanilino)but-2-enedioate
CID 168567708
dimethyl (E)-2-(4-sulfamoylanilino)but-2-enedioate
CID 168565932
dimethyl (E)-2-(4-pentan-3-yloxyanilino)but-2-enedioate
CID 168568896
dimethyl (E)-2-[4-(2-amino-2-oxoethoxy)anilino]but-2-enedioate
CID 168570210

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenyl]-3-oxopropanoyl]amino]benzoic acid?
The IUPAC name of 4-[[3-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenyl]-3-oxopropanoyl]amino]benzoic acid (CID 168568509) is 4-[[3-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenyl]-3-oxopropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenyl]-3-oxopropanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenyl]-3-oxopropanoyl]amino]benzoic acid is COC(=O)/C=C(/Nc1ccc(C(=O)CC(=O)Nc2ccc(C(=O)O)cc2)cc1)C(=O)OC.
What is the InChIKey of 4-[[3-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenyl]-3-oxopropanoyl]amino]benzoic acid?
The InChIKey is WISQIXWFDRMKEA-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H20N2O8/c1-31-20(27)11-17(22(30)32-2)23-15-7-3-13(4-8-15)18(25)12-19(26)24-16-9-5-14(6-10-16)21(28)29/h3-11,23H,12H2,1-2H3,(H,24,26)(H,28,29)/b17-11+.
What are the key properties of 4-[[3-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenyl]-3-oxopropanoyl]amino]benzoic acid?
4-[[3-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenyl]-3-oxopropanoyl]amino]benzoic acid has a molecular weight of 440.41 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenyl]-3-oxopropanoyl]amino]benzoic acid is sourced from PubChem (CID 168568509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).