ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate

C18H18O2 — CID 176726544

IUPACethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
SMILESCCOC(=O)c1ccc(C=Cc2ccc(C)cc2)cc1
InChIInChI=1S/C18H18O2/c1-3-20-18(19)17-12-10-16(11-13-17)9-8-15-6-4-14(2)5-7-15/h4-13H,3H2,1-2H3
InChIKeyXCWJITVSBOIKHV-UHFFFAOYSA-N
MW266.34 g/mol
LogP4.34
Rot. Bonds4

About ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate

ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate (PubChem CID 176726544) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
PubChem CID176726544
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Nameethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
SMILESCCOC(=O)c1ccc(C=Cc2ccc(C)cc2)cc1
InChIInChI=1S/C18H18O2/c1-3-20-18(19)17-12-10-16(11-13-17)9-8-15-6-4-14(2)5-7-15/h4-13H,3H2,1-2H3
InChIKeyXCWJITVSBOIKHV-UHFFFAOYSA-N
XLogP4.34
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 ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-(4-methylphenyl)ethenyl]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

ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
ethyl 4-[(E)-2-fluorosulfonylethenyl]benzoate
CID 155548244
ethyl 4-(2-cyclopropylethenyl)benzoate
CID 66845963
ethyl 4-[(E)-2-(3-fluorophenyl)ethenyl]benzoate
CID 138543086
ethyl 4-(4-hydroxypent-1-enyl)benzoate
CID 68918809
ethyl 4-[hydroxy-(4-methylphenyl)methyl]benzoate
CID 138971712
ethyl 4-(3-acetamidoprop-1-enyl)benzoate
CID 169466574
ethyl 4-[4-(methylamino)but-1-enyl]benzoate
CID 170496854
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate?
The IUPAC name of ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate (CID 176726544) is ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate.
What is the SMILES notation for ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate?
The canonical SMILES for ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate is CCOC(=O)c1ccc(C=Cc2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate?
The InChIKey is XCWJITVSBOIKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2/c1-3-20-18(19)17-12-10-16(11-13-17)9-8-15-6-4-14(2)5-7-15/h4-13H,3H2,1-2H3.
What are the key properties of ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate?
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate has a molecular weight of 266.34 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate is sourced from PubChem (CID 176726544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).