ethyl 3-chloro-3-(4-methylphenyl)prop-2-enoate

C12H13ClO2 — CID 86586401

IUPACethyl 3-chloro-3-(4-methylphenyl)prop-2-enoate
SMILESCCOC(=O)C=C(Cl)c1ccc(C)cc1
InChIInChI=1S/C12H13ClO2/c1-3-15-12(14)8-11(13)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3
InChIKeyZVHSKMNMIMNLHD-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.14
Rot. Bonds3

About ethyl 3-chloro-3-(4-methylphenyl)prop-2-enoate

ethyl 3-chloro-3-(4-methylphenyl)prop-2-enoate (PubChem CID 86586401) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is ethyl 3-chloro-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-chloro-3-(4-methylphenyl)prop-2-enoate
PubChem CID86586401
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Nameethyl 3-chloro-3-(4-methylphenyl)prop-2-enoate
SMILESCCOC(=O)C=C(Cl)c1ccc(C)cc1
InChIInChI=1S/C12H13ClO2/c1-3-15-12(14)8-11(13)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3
InChIKeyZVHSKMNMIMNLHD-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.14
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 3-chloro-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of ethyl 3-chloro-3-(4-methylphenyl)prop-2-enoate (CID 86586401) is ethyl 3-chloro-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-chloro-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-chloro-3-(4-methylphenyl)prop-2-enoate is CCOC(=O)C=C(Cl)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-chloro-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is ZVHSKMNMIMNLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-3-15-12(14)8-11(13)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 3-chloro-3-(4-methylphenyl)prop-2-enoate?
ethyl 3-chloro-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 224.69 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 86586401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).