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

C13H11F2NO6 — CID 168566055

IUPAC2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid
SMILESCOC(=O)/C=C(/Nc1cc(F)c(F)cc1C(=O)O)C(=O)OC
InChIInChI=1S/C13H11F2NO6/c1-21-11(17)5-10(13(20)22-2)16-9-4-8(15)7(14)3-6(9)12(18)19/h3-5,16H,1-2H3,(H,18,19)/b10-5+
InChIKeyXIOONHCNGKXQIS-BJMVGYQFSA-N
MW315.23 g/mol
LogP1.30
Rot. Bonds5

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

2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid (PubChem CID 168566055) has the molecular formula C13H11F2NO6 and a molecular weight of 315.23 g/mol. Its IUPAC name is 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid
PubChem CID168566055
Molecular FormulaC13H11F2NO6
Molecular Weight315.23 g/mol
Exact Mass315.06
IUPAC Name2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid
SMILESCOC(=O)/C=C(/Nc1cc(F)c(F)cc1C(=O)O)C(=O)OC
InChIInChI=1S/C13H11F2NO6/c1-21-11(17)5-10(13(20)22-2)16-9-4-8(15)7(14)3-6(9)12(18)19/h3-5,16H,1-2H3,(H,18,19)/b10-5+
InChIKeyXIOONHCNGKXQIS-BJMVGYQFSA-N
XLogP1.30
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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]-5-methoxybenzoic acid
CID 168569978
dimethyl (E)-2-(2,4-dibromo-3,5-difluoroanilino)but-2-enedioate
CID 168568552
4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-iodo-2-methoxybenzoic acid
CID 168569574
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-nitrobenzoic acid
CID 168566950
dimethyl (E)-2-(2-bromo-4-fluoro-5-methylanilino)but-2-enedioate
CID 168566987
dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate
CID 168569894
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3,6-difluorobenzoic acid
CID 168567315
dimethyl (E)-2-[3-[(2-chloro-4,5-difluorobenzoyl)amino]anilino]but-2-enedioate
CID 168569299
5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid
CID 168565944
dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
CID 168569472
4,5-difluoro-2-[(2-methoxyacetyl)amino]benzoic acid
CID 62865537

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid?
The IUPAC name of 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid (CID 168566055) is 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid.
What is the SMILES notation for 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid?
The canonical SMILES for 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid is COC(=O)/C=C(/Nc1cc(F)c(F)cc1C(=O)O)C(=O)OC.
What is the InChIKey of 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid?
The InChIKey is XIOONHCNGKXQIS-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H11F2NO6/c1-21-11(17)5-10(13(20)22-2)16-9-4-8(15)7(14)3-6(9)12(18)19/h3-5,16H,1-2H3,(H,18,19)/b10-5+.
What are the key properties of 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid?
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid has a molecular weight of 315.23 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]-4,5-difluorobenzoic acid is sourced from PubChem (CID 168566055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).