methyl (E,2E)-2-benzylidene-3-oxo-5-phenylpent-4-enoate

C19H16O3 — CID 25015876

IUPACmethyl (E,2E)-2-benzylidene-3-oxo-5-phenylpent-4-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C19H16O3/c1-22-19(21)17(14-16-10-6-3-7-11-16)18(20)13-12-15-8-4-2-5-9-15/h2-14H,1H3/b13-12+,17-14+
InChIKeyNWKVHIGFCYYGPE-MIFVOYFBSA-N
MW292.33 g/mol
LogP3.53
Rot. Bonds5

About methyl (E,2E)-2-benzylidene-3-oxo-5-phenylpent-4-enoate

methyl (E,2E)-2-benzylidene-3-oxo-5-phenylpent-4-enoate (PubChem CID 25015876) has the molecular formula C19H16O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is methyl (E,2E)-2-benzylidene-3-oxo-5-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl (E,2E)-2-benzylidene-3-oxo-5-phenylpent-4-enoate
PubChem CID25015876
Molecular FormulaC19H16O3
Molecular Weight292.33 g/mol
Exact Mass292.11
IUPAC Namemethyl (E,2E)-2-benzylidene-3-oxo-5-phenylpent-4-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C19H16O3/c1-22-19(21)17(14-16-10-6-3-7-11-16)18(20)13-12-15-8-4-2-5-9-15/h2-14H,1H3/b13-12+,17-14+
InChIKeyNWKVHIGFCYYGPE-MIFVOYFBSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Linalyl cinnamate
CID 5355858
Cinnamyl cinnamate
CID 1550890
Dimethyl benzylidenemalonate
CID 245906
Diethyl (phenylmethylene)malonate
CID 94751
Ethyl 3-oxo-2-(phenylmethylene)butanoate
CID 249817
2-Propenoic acid, 3-phenyl-, 3-phenyl-2-propenyl ester
CID 31224
Asnipyrone A
CID 53483955
Asnipyrone B
CID 56679815
Diethyl cinnamylidenemalonate
CID 1811609
2-Propenoic acid, 3,3'-(1,2-ethenediyldi-4,1-phenylene)bis-, 1,1'-diethyl ester
CID 108492
2,5-Bis(methoxycarbonyl)-3,4-diphenylcyclopentadienone
CID 2825971
Nigerapyrone F
CID 53493848

Frequently Asked Questions

What is the IUPAC name of methyl (E,2E)-2-benzylidene-3-oxo-5-phenylpent-4-enoate?
The IUPAC name of methyl (E,2E)-2-benzylidene-3-oxo-5-phenylpent-4-enoate (CID 25015876) is methyl (E,2E)-2-benzylidene-3-oxo-5-phenylpent-4-enoate.
What is the SMILES notation for methyl (E,2E)-2-benzylidene-3-oxo-5-phenylpent-4-enoate?
The canonical SMILES for methyl (E,2E)-2-benzylidene-3-oxo-5-phenylpent-4-enoate is COC(=O)/C(=C/c1ccccc1)C(=O)/C=C/c1ccccc1.
What is the InChIKey of methyl (E,2E)-2-benzylidene-3-oxo-5-phenylpent-4-enoate?
The InChIKey is NWKVHIGFCYYGPE-MIFVOYFBSA-N. The full InChI is InChI=1S/C19H16O3/c1-22-19(21)17(14-16-10-6-3-7-11-16)18(20)13-12-15-8-4-2-5-9-15/h2-14H,1H3/b13-12+,17-14+.
What are the key properties of methyl (E,2E)-2-benzylidene-3-oxo-5-phenylpent-4-enoate?
methyl (E,2E)-2-benzylidene-3-oxo-5-phenylpent-4-enoate has a molecular weight of 292.33 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2E)-2-benzylidene-3-oxo-5-phenylpent-4-enoate is sourced from PubChem (CID 25015876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).