2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3,6-difluorobenzoic acid

C13H11F2NO6 — CID 168567315

IUPAC2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3,6-difluorobenzoic acid
SMILESCOC(=O)/C=C(/Nc1c(F)ccc(F)c1C(=O)O)C(=O)OC
InChIInChI=1S/C13H11F2NO6/c1-21-9(17)5-8(13(20)22-2)16-11-7(15)4-3-6(14)10(11)12(18)19/h3-5,16H,1-2H3,(H,18,19)/b8-5+
InChIKeyTZGJRMFIWMPHEG-VMPITWQZSA-N
MW315.23 g/mol
LogP1.30
Rot. Bonds5

About 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3,6-difluorobenzoic acid

2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3,6-difluorobenzoic acid (PubChem CID 168567315) 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]-3,6-difluorobenzoic acid.

Molecular Properties

Compound Name2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3,6-difluorobenzoic acid
PubChem CID168567315
Molecular FormulaC13H11F2NO6
Molecular Weight315.23 g/mol
Exact Mass315.06
IUPAC Name2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3,6-difluorobenzoic acid
SMILESCOC(=O)/C=C(/Nc1c(F)ccc(F)c1C(=O)O)C(=O)OC
InChIInChI=1S/C13H11F2NO6/c1-21-9(17)5-8(13(20)22-2)16-11-7(15)4-3-6(14)10(11)12(18)19/h3-5,16H,1-2H3,(H,18,19)/b8-5+
InChIKeyTZGJRMFIWMPHEG-VMPITWQZSA-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-bromo-6-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3-fluoro-5-methylbenzoic acid
CID 168566974
dimethyl (E)-2-(2,6-difluoro-4-methylanilino)but-2-enedioate
CID 168569894
dimethyl (E)-2-(4-fluoro-2,6-dimethylanilino)but-2-enedioate
CID 168569489
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid
CID 168566055
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate
CID 168570321
dimethyl (E)-2-[2-fluoro-6-(2-methoxyethylamino)anilino]but-2-enedioate
CID 168568910
dimethyl (E)-2-(2,6-dibromo-3,4-difluoroanilino)but-2-enedioate
CID 168566121
dimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate
CID 168566313
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid
CID 168566607
dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
CID 168566394
dimethyl (E)-2-(3-fluoro-2-pyrrolidin-1-ylanilino)but-2-enedioate
CID 168567982

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3,6-difluorobenzoic acid?
The IUPAC name of 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3,6-difluorobenzoic acid (CID 168567315) is 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3,6-difluorobenzoic acid.
What is the SMILES notation for 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3,6-difluorobenzoic acid?
The canonical SMILES for 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3,6-difluorobenzoic acid is COC(=O)/C=C(/Nc1c(F)ccc(F)c1C(=O)O)C(=O)OC.
What is the InChIKey of 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3,6-difluorobenzoic acid?
The InChIKey is TZGJRMFIWMPHEG-VMPITWQZSA-N. The full InChI is InChI=1S/C13H11F2NO6/c1-21-9(17)5-8(13(20)22-2)16-11-7(15)4-3-6(14)10(11)12(18)19/h3-5,16H,1-2H3,(H,18,19)/b8-5+.
What are the key properties of 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3,6-difluorobenzoic acid?
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-3,6-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]-3,6-difluorobenzoic acid is sourced from PubChem (CID 168567315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).