4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoic acid

C17H15NO5 — CID 19057264

IUPAC4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(C(=O)/C=C/c2ccco2)cc1
InChIInChI=1S/C17H15NO5/c19-15(8-7-14-2-1-11-23-14)12-3-5-13(6-4-12)18-16(20)9-10-17(21)22/h1-8,11H,9-10H2,(H,18,20)(H,21,22)/b8-7+
InChIKeyIHZXSYYRRWTLDY-BQYQJAHWSA-N
MW313.31 g/mol
LogP2.98
Rot. Bonds7

About 4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoic acid

4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoic acid (PubChem CID 19057264) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoic acid
PubChem CID19057264
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1ccc(C(=O)/C=C/c2ccco2)cc1
InChIInChI=1S/C17H15NO5/c19-15(8-7-14-2-1-11-23-14)12-3-5-13(6-4-12)18-16(20)9-10-17(21)22/h1-8,11H,9-10H2,(H,18,20)(H,21,22)/b8-7+
InChIKeyIHZXSYYRRWTLDY-BQYQJAHWSA-N
XLogP2.98
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(Z)-3-(furan-2-yl)prop-2-enoyl]hydrazinyl]-4-oxo-N-phenylbutanamide
CID 92958877
1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one
CID 75093801
[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoate
CID 19057224
1-(4-aminophenyl)-3-(furan-2-yl)prop-2-en-1-one
CID 2859153
(Z)-1-(4-fluorophenyl)-3-(furan-2-yl)prop-2-en-1-one
CID 11550283
N-ethyl-4-[3-[3-(furan-2-yl)prop-2-enoylamino]propanoylamino]benzamide
CID 55802124
(Z)-3-(furan-2-yl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 2298592
(E)-1-[4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-(furan-2-yl)prop-2-en-1-one
CID 44520468
3-(furan-2-yl)-N-phenylprop-2-enamide
CID 578025
(E)-3-(furan-2-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 11842503
1-(4-ethoxyphenyl)-3-(furan-2-yl)prop-2-en-1-one
CID 5219870
[2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852106

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoic acid (CID 19057264) is 4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1ccc(C(=O)/C=C/c2ccco2)cc1.
What is the InChIKey of 4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoic acid?
The InChIKey is IHZXSYYRRWTLDY-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H15NO5/c19-15(8-7-14-2-1-11-23-14)12-3-5-13(6-4-12)18-16(20)9-10-17(21)22/h1-8,11H,9-10H2,(H,18,20)(H,21,22)/b8-7+.
What are the key properties of 4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoic acid?
4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoic acid has a molecular weight of 313.31 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 19057264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).