ethyl (E)-3-(4-methylphenyl)-3-phenylprop-2-enoate

C18H18O2 — CID 10468132

IUPACethyl (E)-3-(4-methylphenyl)-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(\c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C18H18O2/c1-3-20-18(19)13-17(15-7-5-4-6-8-15)16-11-9-14(2)10-12-16/h4-13H,3H2,1-2H3/b17-13+
InChIKeyVUEALHFBIRFMPA-GHRIWEEISA-N
MW266.34 g/mol
LogP3.99
Rot. Bonds4

About ethyl (E)-3-(4-methylphenyl)-3-phenylprop-2-enoate

ethyl (E)-3-(4-methylphenyl)-3-phenylprop-2-enoate (PubChem CID 10468132) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is ethyl (E)-3-(4-methylphenyl)-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-methylphenyl)-3-phenylprop-2-enoate
PubChem CID10468132
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Nameethyl (E)-3-(4-methylphenyl)-3-phenylprop-2-enoate
SMILESCCOC(=O)/C=C(\c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C18H18O2/c1-3-20-18(19)13-17(15-7-5-4-6-8-15)16-11-9-14(2)10-12-16/h4-13H,3H2,1-2H3/b17-13+
InChIKeyVUEALHFBIRFMPA-GHRIWEEISA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.99
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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-methylphenyl)-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-methylphenyl)-3-phenylprop-2-enoate (CID 10468132) is ethyl (E)-3-(4-methylphenyl)-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-methylphenyl)-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-methylphenyl)-3-phenylprop-2-enoate is CCOC(=O)/C=C(\c1ccccc1)c1ccc(C)cc1.
What is the InChIKey of ethyl (E)-3-(4-methylphenyl)-3-phenylprop-2-enoate?
The InChIKey is VUEALHFBIRFMPA-GHRIWEEISA-N. The full InChI is InChI=1S/C18H18O2/c1-3-20-18(19)13-17(15-7-5-4-6-8-15)16-11-9-14(2)10-12-16/h4-13H,3H2,1-2H3/b17-13+.
What are the key properties of ethyl (E)-3-(4-methylphenyl)-3-phenylprop-2-enoate?
ethyl (E)-3-(4-methylphenyl)-3-phenylprop-2-enoate has a molecular weight of 266.34 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-methylphenyl)-3-phenylprop-2-enoate is sourced from PubChem (CID 10468132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).