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

C15H12O4 — CID 6264432

IUPACmethyl 4-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)c2ccco2)cc1
InChIInChI=1S/C15H12O4/c1-18-15(17)12-7-4-11(5-8-12)6-9-13(16)14-3-2-10-19-14/h2-10H,1H3/b9-6+
InChIKeyCNPGTIJDQOBHOU-RMKNXTFCSA-N
MW256.26 g/mol
LogP2.96
Rot. Bonds4

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

methyl 4-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]benzoate (PubChem CID 6264432) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is methyl 4-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]benzoate
PubChem CID6264432
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Namemethyl 4-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)c2ccco2)cc1
InChIInChI=1S/C15H12O4/c1-18-15(17)12-7-4-11(5-8-12)6-9-13(16)14-3-2-10-19-14/h2-10H,1H3/b9-6+
InChIKeyCNPGTIJDQOBHOU-RMKNXTFCSA-N
XLogP2.96
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]amino]benzoate
CID 2247349
(Z)-1-(furan-2-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 92909359
[4-[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate
CID 7285122
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
methyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate
CID 10038604
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
methyl 4-[(E)-3-[[2-(furan-2-ylmethylamino)-2-oxoethyl]amino]-3-oxoprop-1-enyl]benzoate
CID 34240809
methyl 4-[(E)-3-[4-(furan-2-carbonylamino)-2-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]benzoate
CID 26062121
methyl 4-[3-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate
CID 76857234
methyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate
CID 7987964
methyl 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate
CID 17391085
methyl (E)-3-[5-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]-1-methylpyrrol-2-yl]prop-2-enoate
CID 146347449

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]benzoate (CID 6264432) is methyl 4-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)c2ccco2)cc1.
What is the InChIKey of methyl 4-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]benzoate?
The InChIKey is CNPGTIJDQOBHOU-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H12O4/c1-18-15(17)12-7-4-11(5-8-12)6-9-13(16)14-3-2-10-19-14/h2-10H,1H3/b9-6+.
What are the key properties of methyl 4-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]benzoate has a molecular weight of 256.26 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 6264432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).