ethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate

C19H20O2 — CID 15851794

IUPACethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(C)cc1)Cc1ccccc1
InChIInChI=1S/C19H20O2/c1-3-21-19(20)18(13-16-7-5-4-6-8-16)14-17-11-9-15(2)10-12-17/h4-12,14H,3,13H2,1-2H3/b18-14+
InChIKeyORTUWDRIXKQHEM-NBVRZTHBSA-N
MW280.37 g/mol
LogP4.18
Rot. Bonds5

About ethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate

ethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate (PubChem CID 15851794) has the molecular formula C19H20O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is ethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate
PubChem CID15851794
Molecular FormulaC19H20O2
Molecular Weight280.37 g/mol
Exact Mass280.15
IUPAC Nameethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(C)cc1)Cc1ccccc1
InChIInChI=1S/C19H20O2/c1-3-21-19(20)18(13-16-7-5-4-6-8-16)14-17-11-9-15(2)10-12-17/h4-12,14H,3,13H2,1-2H3/b18-14+
InChIKeyORTUWDRIXKQHEM-NBVRZTHBSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-benzyl-3-bromoprop-2-enoate
CID 54485927
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236
ethyl 2-benzyl-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate
CID 69406069
ethyl (E,2Z)-4-benzyl-2-benzylidene-5-(4-methoxyphenyl)-3-methylidenepent-4-enoate
CID 135035032
methyl (Z)-2-benzyl-3-(4-chlorophenyl)prop-2-enoate
CID 134980752
ethyl (E)-2-[[benzyl(methyl)amino]methyl]-3-phenylprop-2-enoate
CID 23652081
ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 134918551
triethyl (E)-4-phenylbut-3-ene-1,1,3-tricarboxylate
CID 12021311
ethyl 2-benzylidenedecanoate
CID 70212022
ethyl 2-phenylacetate
CID 7590
diethyl 2-[[4-(4-methylphenyl)phenyl]methylidene]propanedioate
CID 139668772
1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate
CID 102507617

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate (CID 15851794) is ethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate is CCOC(=O)/C(=C/c1ccc(C)cc1)Cc1ccccc1.
What is the InChIKey of ethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is ORTUWDRIXKQHEM-NBVRZTHBSA-N. The full InChI is InChI=1S/C19H20O2/c1-3-21-19(20)18(13-16-7-5-4-6-8-16)14-17-11-9-15(2)10-12-17/h4-12,14H,3,13H2,1-2H3/b18-14+.
What are the key properties of ethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate?
ethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 280.37 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 15851794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).