(E)-4-[3-(furan-2-ylmethylcarbamoyl)anilino]-4-oxobut-2-enoic acid

C16H14N2O5 — CID 17199887

IUPAC(E)-4-[3-(furan-2-ylmethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(C(=O)NCc2ccco2)c1
InChIInChI=1S/C16H14N2O5/c19-14(6-7-15(20)21)18-12-4-1-3-11(9-12)16(22)17-10-13-5-2-8-23-13/h1-9H,10H2,(H,17,22)(H,18,19)(H,20,21)/b7-6+
InChIKeyNFZLTEYWFDGIOT-VOTSOKGWSA-N
MW314.30 g/mol
LogP1.79
Rot. Bonds6

About (E)-4-[3-(furan-2-ylmethylcarbamoyl)anilino]-4-oxobut-2-enoic acid

(E)-4-[3-(furan-2-ylmethylcarbamoyl)anilino]-4-oxobut-2-enoic acid (PubChem CID 17199887) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is (E)-4-[3-(furan-2-ylmethylcarbamoyl)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-(furan-2-ylmethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
PubChem CID17199887
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name(E)-4-[3-(furan-2-ylmethylcarbamoyl)anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(C(=O)NCc2ccco2)c1
InChIInChI=1S/C16H14N2O5/c19-14(6-7-15(20)21)18-12-4-1-3-11(9-12)16(22)17-10-13-5-2-8-23-13/h1-9H,10H2,(H,17,22)(H,18,19)(H,20,21)/b7-6+
InChIKeyNFZLTEYWFDGIOT-VOTSOKGWSA-N
XLogP1.79
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N,3-N-bis(furan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 743261
N-(furan-2-ylmethyl)-3-[[2-(furan-2-ylmethylamino)acetyl]amino]benzamide
CID 54818637
N-benzyl-3-(furan-2-ylmethylcarbamothioylamino)benzamide
CID 2211304
N-(furan-2-ylmethyl)-3-[[2-(3-methylanilino)acetyl]amino]benzamide
CID 54810881
N-(furan-2-ylmethyl)-3-methylbenzamide
CID 796307
3-[[2-[3-(furan-2-ylmethylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54834582
3-[[2-[3-(furan-2-ylmethylcarbamoyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide
CID 54839990
3-[[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 54834396
6-N-(3-acetylphenyl)-2-N-(furan-2-ylmethyl)pyridine-2,6-dicarboxamide
CID 109097178
3-[[2-(3-chloroanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 54809268
1-N-(furan-2-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109046573
3-N-(4-acetamidophenyl)-1-N-(furan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 109054046

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-(furan-2-ylmethylcarbamoyl)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-(furan-2-ylmethylcarbamoyl)anilino]-4-oxobut-2-enoic acid (CID 17199887) is (E)-4-[3-(furan-2-ylmethylcarbamoyl)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-(furan-2-ylmethylcarbamoyl)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-(furan-2-ylmethylcarbamoyl)anilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1cccc(C(=O)NCc2ccco2)c1.
What is the InChIKey of (E)-4-[3-(furan-2-ylmethylcarbamoyl)anilino]-4-oxobut-2-enoic acid?
The InChIKey is NFZLTEYWFDGIOT-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H14N2O5/c19-14(6-7-15(20)21)18-12-4-1-3-11(9-12)16(22)17-10-13-5-2-8-23-13/h1-9H,10H2,(H,17,22)(H,18,19)(H,20,21)/b7-6+.
What are the key properties of (E)-4-[3-(furan-2-ylmethylcarbamoyl)anilino]-4-oxobut-2-enoic acid?
(E)-4-[3-(furan-2-ylmethylcarbamoyl)anilino]-4-oxobut-2-enoic acid has a molecular weight of 314.30 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-(furan-2-ylmethylcarbamoyl)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 17199887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).