methyl 4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]benzoate

C19H14O4 — CID 94845332

IUPACmethyl 4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/C=C(c3ccccc3)OC2=O)cc1
InChIInChI=1S/C19H14O4/c1-22-18(20)15-9-7-13(8-10-15)11-16-12-17(23-19(16)21)14-5-3-2-4-6-14/h2-12H,1H3/b16-11-
InChIKeyHZGDJFHCOVFXCI-WJDWOHSUSA-N
MW306.32 g/mol
LogP3.45
Rot. Bonds3

About methyl 4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]benzoate

methyl 4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]benzoate (PubChem CID 94845332) has the molecular formula C19H14O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is methyl 4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]benzoate
PubChem CID94845332
Molecular FormulaC19H14O4
Molecular Weight306.32 g/mol
Exact Mass306.09
IUPAC Namemethyl 4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2/C=C(c3ccccc3)OC2=O)cc1
InChIInChI=1S/C19H14O4/c1-22-18(20)15-9-7-13(8-10-15)11-16-12-17(23-19(16)21)14-5-3-2-4-6-14/h2-12H,1H3/b16-11-
InChIKeyHZGDJFHCOVFXCI-WJDWOHSUSA-N
XLogP3.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(E)-[5-(3,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate
CID 126059801
(3Z)-3-[[4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]phenyl]methylidene]-5-phenylfuran-2-one
CID 11984182
methyl 4-[[5-(2,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate
CID 3252015
methyl 4-[[5-(2,5-dimethoxyphenyl)-2-oxofuran-3-ylidene]methyl]benzoate
CID 1356530
(3E)-3-[(4-fluorophenyl)methylidene]-5-phenylfuran-2-one
CID 5394659
(3E)-3-[(4-ethoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 785278
5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]furan-2-one
CID 3120316
(3Z)-3-[(4-butoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 2277451
3-[(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)furan-2-one
CID 809070
methyl 4-[(E)-(5-oxo-2-phenyl-1H-imidazol-4-ylidene)methyl]benzoate
CID 136698334
[2-methoxy-4-[(E)-[2-oxo-5-(4-phenoxyphenyl)furan-3-ylidene]methyl]phenyl] acetate
CID 5277443
methyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate
CID 23827804

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]benzoate (CID 94845332) is methyl 4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]benzoate is COC(=O)c1ccc(/C=C2/C=C(c3ccccc3)OC2=O)cc1.
What is the InChIKey of methyl 4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]benzoate?
The InChIKey is HZGDJFHCOVFXCI-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H14O4/c1-22-18(20)15-9-7-13(8-10-15)11-16-12-17(23-19(16)21)14-5-3-2-4-6-14/h2-12H,1H3/b16-11-.
What are the key properties of methyl 4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]benzoate?
methyl 4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]benzoate has a molecular weight of 306.32 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]benzoate is sourced from PubChem (CID 94845332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).