methyl 4-[(E)-2-(3-chlorophenyl)ethenyl]-3-methylbenzoate

C17H15ClO2 — CID 44570943

IUPACmethyl 4-[(E)-2-(3-chlorophenyl)ethenyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(/C=C/c2cccc(Cl)c2)c(C)c1
InChIInChI=1S/C17H15ClO2/c1-12-10-15(17(19)20-2)9-8-14(12)7-6-13-4-3-5-16(18)11-13/h3-11H,1-2H3/b7-6+
InChIKeyGBENSCHTEJFDIV-VOTSOKGWSA-N
MW286.76 g/mol
LogP4.61
Rot. Bonds3

About methyl 4-[(E)-2-(3-chlorophenyl)ethenyl]-3-methylbenzoate

methyl 4-[(E)-2-(3-chlorophenyl)ethenyl]-3-methylbenzoate (PubChem CID 44570943) has the molecular formula C17H15ClO2 and a molecular weight of 286.76 g/mol. Its IUPAC name is methyl 4-[(E)-2-(3-chlorophenyl)ethenyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-(3-chlorophenyl)ethenyl]-3-methylbenzoate
PubChem CID44570943
Molecular FormulaC17H15ClO2
Molecular Weight286.76 g/mol
Exact Mass286.08
IUPAC Namemethyl 4-[(E)-2-(3-chlorophenyl)ethenyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(/C=C/c2cccc(Cl)c2)c(C)c1
InChIInChI=1S/C17H15ClO2/c1-12-10-15(17(19)20-2)9-8-14(12)7-6-13-4-3-5-16(18)11-13/h3-11H,1-2H3/b7-6+
InChIKeyGBENSCHTEJFDIV-VOTSOKGWSA-N
XLogP4.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-(3-chlorophenyl)ethenyl]-3-methylbenzoate?
The IUPAC name of methyl 4-[(E)-2-(3-chlorophenyl)ethenyl]-3-methylbenzoate (CID 44570943) is methyl 4-[(E)-2-(3-chlorophenyl)ethenyl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(E)-2-(3-chlorophenyl)ethenyl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(E)-2-(3-chlorophenyl)ethenyl]-3-methylbenzoate is COC(=O)c1ccc(/C=C/c2cccc(Cl)c2)c(C)c1.
What is the InChIKey of methyl 4-[(E)-2-(3-chlorophenyl)ethenyl]-3-methylbenzoate?
The InChIKey is GBENSCHTEJFDIV-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H15ClO2/c1-12-10-15(17(19)20-2)9-8-14(12)7-6-13-4-3-5-16(18)11-13/h3-11H,1-2H3/b7-6+.
What are the key properties of methyl 4-[(E)-2-(3-chlorophenyl)ethenyl]-3-methylbenzoate?
methyl 4-[(E)-2-(3-chlorophenyl)ethenyl]-3-methylbenzoate has a molecular weight of 286.76 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-(3-chlorophenyl)ethenyl]-3-methylbenzoate is sourced from PubChem (CID 44570943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).