[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enyl] acetate

C12H13ClO3 — CID 125476409

IUPAC[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enyl] acetate
SMILESCOc1ccc(Cl)cc1/C=C/COC(C)=O
InChIInChI=1S/C12H13ClO3/c1-9(14)16-7-3-4-10-8-11(13)5-6-12(10)15-2/h3-6,8H,7H2,1-2H3/b4-3+
InChIKeyCYXOTPJXKVNOES-ONEGZZNKSA-N
MW240.69 g/mol
LogP2.92
Rot. Bonds4

About [(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enyl] acetate

[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enyl] acetate (PubChem CID 125476409) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is [(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enyl] acetate
PubChem CID125476409
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enyl] acetate
SMILESCOc1ccc(Cl)cc1/C=C/COC(C)=O
InChIInChI=1S/C12H13ClO3/c1-9(14)16-7-3-4-10-8-11(13)5-6-12(10)15-2/h3-6,8H,7H2,1-2H3/b4-3+
InChIKeyCYXOTPJXKVNOES-ONEGZZNKSA-N
XLogP2.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enyl] acetate?
The IUPAC name of [(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enyl] acetate (CID 125476409) is [(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enyl] acetate.
What is the SMILES notation for [(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enyl] acetate?
The canonical SMILES for [(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enyl] acetate is COc1ccc(Cl)cc1/C=C/COC(C)=O.
What is the InChIKey of [(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enyl] acetate?
The InChIKey is CYXOTPJXKVNOES-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-9(14)16-7-3-4-10-8-11(13)5-6-12(10)15-2/h3-6,8H,7H2,1-2H3/b4-3+.
What are the key properties of [(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enyl] acetate?
[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enyl] acetate has a molecular weight of 240.69 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enyl] acetate is sourced from PubChem (CID 125476409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).