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

C14H14INO7 — CID 168569574

IUPAC4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-iodo-2-methoxybenzoic acid
SMILESCOC(=O)/C=C(/Nc1cc(OC)c(C(=O)O)cc1I)C(=O)OC
InChIInChI=1S/C14H14INO7/c1-21-11-5-9(8(15)4-7(11)13(18)19)16-10(14(20)23-3)6-12(17)22-2/h4-6,16H,1-3H3,(H,18,19)/b10-6+
InChIKeyCCGITGDNAVZYBT-UXBLZVDNSA-N
MW435.17 g/mol
LogP1.64
Rot. Bonds6

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

4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-iodo-2-methoxybenzoic acid (PubChem CID 168569574) has the molecular formula C14H14INO7 and a molecular weight of 435.17 g/mol. Its IUPAC name is 4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-iodo-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-iodo-2-methoxybenzoic acid
PubChem CID168569574
Molecular FormulaC14H14INO7
Molecular Weight435.17 g/mol
Exact Mass434.98
IUPAC Name4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-iodo-2-methoxybenzoic acid
SMILESCOC(=O)/C=C(/Nc1cc(OC)c(C(=O)O)cc1I)C(=O)OC
InChIInChI=1S/C14H14INO7/c1-21-11-5-9(8(15)4-7(11)13(18)19)16-10(14(20)23-3)6-12(17)22-2/h4-6,16H,1-3H3,(H,18,19)/b10-6+
InChIKeyCCGITGDNAVZYBT-UXBLZVDNSA-N
XLogP1.64
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.17
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic acid
CID 168569978
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid
CID 168566607
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid
CID 168566055
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
dimethyl (E)-2-(4-bromo-2-cyano-5-methoxyanilino)but-2-enedioate
CID 168567545
dimethyl (E)-2-[2-[(2-methoxyphenyl)carbamoyl]anilino]but-2-enedioate
CID 168570158
dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate
CID 168566046
dimethyl (E)-2-(3-bromo-5-fluoro-2-iodoanilino)but-2-enedioate
CID 168567557
4-(2,2-dicyanoethenylamino)-5-iodo-2-methoxybenzoic acid
CID 168543006
dimethyl (E)-2-[4-chloro-2-iodo-5-(trifluoromethyl)anilino]but-2-enedioate
CID 168570240
dimethyl (E)-2-(2-bromo-4-methoxyanilino)but-2-enedioate
CID 168568946
dimethyl (E)-2-(3-fluoro-4-iodo-2-methoxyanilino)but-2-enedioate
CID 168569460

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-iodo-2-methoxybenzoic acid?
The IUPAC name of 4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-iodo-2-methoxybenzoic acid (CID 168569574) is 4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-iodo-2-methoxybenzoic acid.
What is the SMILES notation for 4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-iodo-2-methoxybenzoic acid?
The canonical SMILES for 4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-iodo-2-methoxybenzoic acid is COC(=O)/C=C(/Nc1cc(OC)c(C(=O)O)cc1I)C(=O)OC.
What is the InChIKey of 4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-iodo-2-methoxybenzoic acid?
The InChIKey is CCGITGDNAVZYBT-UXBLZVDNSA-N. The full InChI is InChI=1S/C14H14INO7/c1-21-11-5-9(8(15)4-7(11)13(18)19)16-10(14(20)23-3)6-12(17)22-2/h4-6,16H,1-3H3,(H,18,19)/b10-6+.
What are the key properties of 4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-iodo-2-methoxybenzoic acid?
4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-iodo-2-methoxybenzoic acid has a molecular weight of 435.17 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-iodo-2-methoxybenzoic acid is sourced from PubChem (CID 168569574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).