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

C27H20O4 — CID 50885793

IUPACbenzyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate
SMILESO=C(/C=C/c1ccc(-c2cccc(C(=O)OCc3ccccc3)c2)o1)c1ccccc1
InChIInChI=1S/C27H20O4/c28-25(21-10-5-2-6-11-21)16-14-24-15-17-26(31-24)22-12-7-13-23(18-22)27(29)30-19-20-8-3-1-4-9-20/h1-18H,19H2/b16-14+
InChIKeyITKGPRZXBKSVQP-JQIJEIRASA-N
MW408.45 g/mol
LogP6.20
Rot. Bonds7

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

benzyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate (PubChem CID 50885793) has the molecular formula C27H20O4 and a molecular weight of 408.45 g/mol. Its IUPAC name is benzyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namebenzyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate
PubChem CID50885793
Molecular FormulaC27H20O4
Molecular Weight408.45 g/mol
Exact Mass408.14
IUPAC Namebenzyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate
SMILESO=C(/C=C/c1ccc(-c2cccc(C(=O)OCc3ccccc3)c2)o1)c1ccccc1
InChIInChI=1S/C27H20O4/c28-25(21-10-5-2-6-11-21)16-14-24-15-17-26(31-24)22-12-7-13-23(18-22)27(29)30-19-20-8-3-1-4-9-20/h1-18H,19H2/b16-14+
InChIKeyITKGPRZXBKSVQP-JQIJEIRASA-N
XLogP6.20
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 56.20
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

ethyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate
CID 50887305
(E)-3-[5-(3-methoxycarbonylphenyl)furan-2-yl]prop-2-enoic acid
CID 17274123
3-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-yl]-1-phenylprop-2-en-1-one
CID 163171437
benzyl 3-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 50885528
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-1-phenylprop-2-en-1-one
CID 5349050
(E)-1-(4-ethylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-en-1-one
CID 6287121
1-(3-nitrophenyl)-3-(5-phenylfuran-2-yl)prop-2-en-1-one
CID 4213357
benzyl 3-(3-formylphenyl)benzoate
CID 177345183
ethyl 4-[5-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 4736135
ethyl 3-[5-(2-nitroethenyl)furan-2-yl]benzoate
CID 897550
N-[4-[3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enoyl]phenyl]benzamide
CID 4736275
ethyl 4-[5-[3-(4-methylphenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 4736125

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate?
The IUPAC name of benzyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate (CID 50885793) is benzyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate.
What is the SMILES notation for benzyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate?
The canonical SMILES for benzyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate is O=C(/C=C/c1ccc(-c2cccc(C(=O)OCc3ccccc3)c2)o1)c1ccccc1.
What is the InChIKey of benzyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate?
The InChIKey is ITKGPRZXBKSVQP-JQIJEIRASA-N. The full InChI is InChI=1S/C27H20O4/c28-25(21-10-5-2-6-11-21)16-14-24-15-17-26(31-24)22-12-7-13-23(18-22)27(29)30-19-20-8-3-1-4-9-20/h1-18H,19H2/b16-14+.
What are the key properties of benzyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate?
benzyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate has a molecular weight of 408.45 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 50885793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).