ethyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate

C22H18O4 — CID 50887305

IUPACethyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(/C=C/C(=O)c3ccccc3)o2)c1
InChIInChI=1S/C22H18O4/c1-2-25-22(24)18-10-6-9-17(15-18)21-14-12-19(26-21)11-13-20(23)16-7-4-3-5-8-16/h3-15H,2H2,1H3/b13-11+
InChIKeyDFVPPYJTFYRLPU-ACCUITESSA-N
MW346.38 g/mol
LogP5.02
Rot. Bonds6

About ethyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate

ethyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate (PubChem CID 50887305) has the molecular formula C22H18O4 and a molecular weight of 346.38 g/mol. Its IUPAC name is ethyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate
PubChem CID50887305
Molecular FormulaC22H18O4
Molecular Weight346.38 g/mol
Exact Mass346.12
IUPAC Nameethyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(/C=C/C(=O)c3ccccc3)o2)c1
InChIInChI=1S/C22H18O4/c1-2-25-22(24)18-10-6-9-17(15-18)21-14-12-19(26-21)11-13-20(23)16-7-4-3-5-8-16/h3-15H,2H2,1H3/b13-11+
InChIKeyDFVPPYJTFYRLPU-ACCUITESSA-N
XLogP5.02
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.38
LogP ≤ 55.02
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

benzyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate
CID 50885793
ethyl 4-[5-[3-(4-methylphenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 4736125
ethyl 3-[5-(2-nitroethenyl)furan-2-yl]benzoate
CID 897550
ethyl 4-[5-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 4736135
(E)-3-[5-(3-methoxycarbonylphenyl)furan-2-yl]prop-2-enoic acid
CID 17274123
(E)-1-(4-ethylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one
CID 6287121
ethyl 4-[5-[(E)-3-oxo-3-[3-(tetrazol-1-yl)phenyl]prop-1-enyl]furan-2-yl]benzoate
CID 8814170
3-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-yl]-1-phenylprop-2-en-1-one
CID 163171437
ethyl 3-[5-[(Z)-[[(2S)-2-hydroxy-2-phenylacetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126150014
ethyl 3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 17066448
ethyl 3-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate
CID 126374428
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-1-phenylprop-2-en-1-one
CID 5349050

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate (CID 50887305) is ethyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate is CCOC(=O)c1cccc(-c2ccc(/C=C/C(=O)c3ccccc3)o2)c1.
What is the InChIKey of ethyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate?
The InChIKey is DFVPPYJTFYRLPU-ACCUITESSA-N. The full InChI is InChI=1S/C22H18O4/c1-2-25-22(24)18-10-6-9-17(15-18)21-14-12-19(26-21)11-13-20(23)16-7-4-3-5-8-16/h3-15H,2H2,1H3/b13-11+.
What are the key properties of ethyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate?
ethyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate has a molecular weight of 346.38 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 50887305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).