methyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate

C15H13NO4 — CID 2247349

IUPACmethyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate
SMILESCOC(=O)c1ccc(N/C=C/C(=O)c2ccco2)cc1
InChIInChI=1S/C15H13NO4/c1-19-15(18)11-4-6-12(7-5-11)16-9-8-13(17)14-3-2-10-20-14/h2-10,16H,1H3/b9-8+
InChIKeyQSNRGEZPWRNMDM-CMDGGOBGSA-N
MW271.27 g/mol
LogP2.87
Rot. Bonds5

About methyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate

methyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 2247349) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is methyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate
PubChem CID2247349
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Namemethyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate
SMILESCOC(=O)c1ccc(N/C=C/C(=O)c2ccco2)cc1
InChIInChI=1S/C15H13NO4/c1-19-15(18)11-4-6-12(7-5-11)16-9-8-13(17)14-3-2-10-20-14/h2-10,16H,1H3/b9-8+
InChIKeyQSNRGEZPWRNMDM-CMDGGOBGSA-N
XLogP2.87
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]benzoate
CID 6264432
methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate
CID 870651
methyl 4-[[(Z)-3-(4-ethylphenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 98670386
methyl 4-[[3-(4-chlorophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 3713067
N-[4-[[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]amino]phenyl]furan-2-carboxamide
CID 51045899
methyl 4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 765255
methyl 4-(ethenylamino)benzoate
CID 174407712
(E)-3-(tert-butylamino)-1-(furan-2-yl)prop-2-en-1-one
CID 23591129
(E)-3-(2,3-dimethylanilino)-1-(furan-2-yl)prop-2-en-1-one
CID 126185496
methyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 963838
methyl 4-[[4-(furan-2-carbonylamino)phenoxy]methyl]benzoate
CID 112787723
methyl 4-[1-(furan-2-yl)ethylamino]benzoate
CID 43139128

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of methyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate (CID 2247349) is methyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate is COC(=O)c1ccc(N/C=C/C(=O)c2ccco2)cc1.
What is the InChIKey of methyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is QSNRGEZPWRNMDM-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H13NO4/c1-19-15(18)11-4-6-12(7-5-11)16-9-8-13(17)14-3-2-10-20-14/h2-10,16H,1H3/b9-8+.
What are the key properties of methyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate?
methyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 271.27 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 2247349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).