methyl (E,2E)-2-benzylidene-4-phenylbut-3-enoate

C18H16O2 — CID 23634618

IUPACmethyl (E,2E)-2-benzylidene-4-phenylbut-3-enoate
SMILESCOC(=O)C(/C=C/c1ccccc1)=C/c1ccccc1
InChIInChI=1S/C18H16O2/c1-20-18(19)17(14-16-10-6-3-7-11-16)13-12-15-8-4-2-5-9-15/h2-14H,1H3/b13-12+,17-14+
InChIKeyABJGRJXMKSXADJ-MIFVOYFBSA-N
MW264.32 g/mol
LogP3.96
Rot. Bonds4

About methyl (E,2E)-2-benzylidene-4-phenylbut-3-enoate

methyl (E,2E)-2-benzylidene-4-phenylbut-3-enoate (PubChem CID 23634618) has the molecular formula C18H16O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl (E,2E)-2-benzylidene-4-phenylbut-3-enoate.

Molecular Properties

Compound Namemethyl (E,2E)-2-benzylidene-4-phenylbut-3-enoate
PubChem CID23634618
Molecular FormulaC18H16O2
Molecular Weight264.32 g/mol
Exact Mass264.12
IUPAC Namemethyl (E,2E)-2-benzylidene-4-phenylbut-3-enoate
SMILESCOC(=O)C(/C=C/c1ccccc1)=C/c1ccccc1
InChIInChI=1S/C18H16O2/c1-20-18(19)17(14-16-10-6-3-7-11-16)13-12-15-8-4-2-5-9-15/h2-14H,1H3/b13-12+,17-14+
InChIKeyABJGRJXMKSXADJ-MIFVOYFBSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate
CID 90880390
methyl 2-imino-4-phenylbut-3-enoate
CID 91293785
methyl (E)-2-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]-3-phenylprop-2-enoate
CID 138983109
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl 2-methylidene-4-phenylbut-3-enoate;methyl 2-methylprop-2-enoate
CID 87484967
2-benzylidene-3-methoxycarbonyl-4-phenylbut-3-enoic acid
CID 4736767
methyl 3-ethyl-2-methyl-5-phenylpenta-2,4-dienoate
CID 174309939
(3Z,5E)-4-methoxycarbonyl-3-methyl-6-phenylhexa-3,5-dienoic acid
CID 14911167
methyl (2Z,4E)-2-acetamido-3-methyl-5-phenylpenta-2,4-dienoate
CID 10912235
methyl 4-oxo-6-phenylhexa-2,5-dienoate
CID 57362438
dimethyl 2-benzylidenebutanedioate
CID 4688794
methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate
CID 42598055

Frequently Asked Questions

What is the IUPAC name of methyl (E,2E)-2-benzylidene-4-phenylbut-3-enoate?
The IUPAC name of methyl (E,2E)-2-benzylidene-4-phenylbut-3-enoate (CID 23634618) is methyl (E,2E)-2-benzylidene-4-phenylbut-3-enoate.
What is the SMILES notation for methyl (E,2E)-2-benzylidene-4-phenylbut-3-enoate?
The canonical SMILES for methyl (E,2E)-2-benzylidene-4-phenylbut-3-enoate is COC(=O)C(/C=C/c1ccccc1)=C/c1ccccc1.
What is the InChIKey of methyl (E,2E)-2-benzylidene-4-phenylbut-3-enoate?
The InChIKey is ABJGRJXMKSXADJ-MIFVOYFBSA-N. The full InChI is InChI=1S/C18H16O2/c1-20-18(19)17(14-16-10-6-3-7-11-16)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-4-phenylbut-3-enoate?
methyl (E,2E)-2-benzylidene-4-phenylbut-3-enoate has a molecular weight of 264.32 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2E)-2-benzylidene-4-phenylbut-3-enoate is sourced from PubChem (CID 23634618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).