methyl 2-[acetyloxy-(4-chlorophenyl)methyl]prop-2-enoate

C13H13ClO4 — CID 11129334

IUPACmethyl 2-[acetyloxy-(4-chlorophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(OC(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClO4/c1-8(13(16)17-3)12(18-9(2)15)10-4-6-11(14)7-5-10/h4-7,12H,1H2,2-3H3
InChIKeySUCGWHZXYIZOIK-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.67
Rot. Bonds4

About methyl 2-[acetyloxy-(4-chlorophenyl)methyl]prop-2-enoate

methyl 2-[acetyloxy-(4-chlorophenyl)methyl]prop-2-enoate (PubChem CID 11129334) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is methyl 2-[acetyloxy-(4-chlorophenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[acetyloxy-(4-chlorophenyl)methyl]prop-2-enoate
PubChem CID11129334
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Namemethyl 2-[acetyloxy-(4-chlorophenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(OC(C)=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClO4/c1-8(13(16)17-3)12(18-9(2)15)10-4-6-11(14)7-5-10/h4-7,12H,1H2,2-3H3
InChIKeySUCGWHZXYIZOIK-UHFFFAOYSA-N
XLogP2.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[acetyloxy-(4-chlorophenyl)methyl]prop-2-enoate 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

Methyl 4-chlorobenzoate
CID 14307
Ethyl 4-chlorobenzoate
CID 81785
Benzoic acid, 2,4-dichloro-, ethyl ester
CID 42026
Ethyl 3-chlorobenzoate
CID 70785
Ethyl 2-chlorobenzoate
CID 81783
3-(3-Chlorophenyl)-5-acetyloxymethyl-2H,5H-furan-2-one
CID 487995
Ethyl 2-((2-chlorophenyl)(hydroxy)methyl)acrylate
CID 11402215
3-(4-Chloro-phenyl)-8-oxa-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 23449988
Benzenemethanol, 4-chloro-, 1-acetate
CID 79407
Allyl 4-chlorobenzoate
CID 222325
5-(4-Chlorophenyl)tetrahydrofuran-2(3H)-one
CID 86723
Ethyl 4-chloro-2-fluorobenzoate
CID 2782781

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyloxy-(4-chlorophenyl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[acetyloxy-(4-chlorophenyl)methyl]prop-2-enoate (CID 11129334) is methyl 2-[acetyloxy-(4-chlorophenyl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[acetyloxy-(4-chlorophenyl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[acetyloxy-(4-chlorophenyl)methyl]prop-2-enoate is C=C(C(=O)OC)C(OC(C)=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[acetyloxy-(4-chlorophenyl)methyl]prop-2-enoate?
The InChIKey is SUCGWHZXYIZOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4/c1-8(13(16)17-3)12(18-9(2)15)10-4-6-11(14)7-5-10/h4-7,12H,1H2,2-3H3.
What are the key properties of methyl 2-[acetyloxy-(4-chlorophenyl)methyl]prop-2-enoate?
methyl 2-[acetyloxy-(4-chlorophenyl)methyl]prop-2-enoate has a molecular weight of 268.70 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyloxy-(4-chlorophenyl)methyl]prop-2-enoate is sourced from PubChem (CID 11129334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).