5-[[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenoxy]methyl]furan-2-carboxylic acid

C18H17NO8 — CID 168568312

IUPAC5-[[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenoxy]methyl]furan-2-carboxylic acid
SMILESCOC(=O)/C=C(/Nc1ccc(OCc2ccc(C(=O)O)o2)cc1)C(=O)OC
InChIInChI=1S/C18H17NO8/c1-24-16(20)9-14(18(23)25-2)19-11-3-5-12(6-4-11)26-10-13-7-8-15(27-13)17(21)22/h3-9,19H,10H2,1-2H3,(H,21,22)/b14-9+
InChIKeyPIJLAYXBJHIEQN-NTEUORMPSA-N
MW375.33 g/mol
LogP2.20
Rot. Bonds8

About 5-[[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenoxy]methyl]furan-2-carboxylic acid

5-[[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenoxy]methyl]furan-2-carboxylic acid (PubChem CID 168568312) has the molecular formula C18H17NO8 and a molecular weight of 375.33 g/mol. Its IUPAC name is 5-[[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenoxy]methyl]furan-2-carboxylic acid
PubChem CID168568312
Molecular FormulaC18H17NO8
Molecular Weight375.33 g/mol
Exact Mass375.10
IUPAC Name5-[[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenoxy]methyl]furan-2-carboxylic acid
SMILESCOC(=O)/C=C(/Nc1ccc(OCc2ccc(C(=O)O)o2)cc1)C(=O)OC
InChIInChI=1S/C18H17NO8/c1-24-16(20)9-14(18(23)25-2)19-11-3-5-12(6-4-11)26-10-13-7-8-15(27-13)17(21)22/h3-9,19H,10H2,1-2H3,(H,21,22)/b14-9+
InChIKeyPIJLAYXBJHIEQN-NTEUORMPSA-N
XLogP2.20
TPSA124.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenoxy]methyl]furan-2-carboxylic acid with MolForge

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Related Compounds

5-[[4-[(4-methylphenyl)carbamoyl]phenoxy]methyl]furan-2-carboxylic acid
CID 22684918
dimethyl (E)-2-[4-(2-amino-2-oxoethoxy)anilino]but-2-enedioate
CID 168570210
dimethyl (E)-2-[4-(2,2,2-trifluoroethoxy)anilino]but-2-enedioate
CID 168568796
dimethyl (E)-2-[4-[2-(diethylamino)ethoxy]anilino]but-2-enedioate
CID 168568093
dimethyl (E)-2-[3-[(4-ethoxyphenoxy)methyl]anilino]but-2-enedioate
CID 168568349
dimethyl (E)-2-[4-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]anilino]but-2-enedioate
CID 168567745
5-[(4-methylsulfonylphenoxy)methyl]furan-2-carboxylic acid
CID 43806772
4-[[3-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenyl]-3-oxopropanoyl]amino]benzoic acid
CID 168568509
5-[(4-fluorophenoxy)methyl]-N-(4-methoxyphenyl)furan-2-carboxamide
CID 27228908
dimethyl (E)-2-[4-[(4-ethoxyphenyl)sulfamoyl]anilino]but-2-enedioate
CID 168568435
5-[(4-methylphenoxy)methyl]-N-phenylfuran-2-carboxamide
CID 7454734
5-[[4-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 3882394

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenoxy]methyl]furan-2-carboxylic acid (CID 168568312) is 5-[[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenoxy]methyl]furan-2-carboxylic acid is COC(=O)/C=C(/Nc1ccc(OCc2ccc(C(=O)O)o2)cc1)C(=O)OC.
What is the InChIKey of 5-[[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is PIJLAYXBJHIEQN-NTEUORMPSA-N. The full InChI is InChI=1S/C18H17NO8/c1-24-16(20)9-14(18(23)25-2)19-11-3-5-12(6-4-11)26-10-13-7-8-15(27-13)17(21)22/h3-9,19H,10H2,1-2H3,(H,21,22)/b14-9+.
What are the key properties of 5-[[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenoxy]methyl]furan-2-carboxylic acid?
5-[[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 375.33 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]phenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 168568312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).