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

C12H13ClO2 — CID 11064102

IUPACethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(C)cc1Cl
InChIInChI=1S/C12H13ClO2/c1-3-15-12(14)7-6-10-5-4-9(2)8-11(10)13/h4-8H,3H2,1-2H3/b7-6+
InChIKeyFJHDMEDSGFXPHT-VOTSOKGWSA-N
MW224.69 g/mol
LogP3.22
Rot. Bonds3

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

ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate (PubChem CID 11064102) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate
PubChem CID11064102
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Nameethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(C)cc1Cl
InChIInChI=1S/C12H13ClO2/c1-3-15-12(14)7-6-10-5-4-9(2)8-11(10)13/h4-8H,3H2,1-2H3/b7-6+
InChIKeyFJHDMEDSGFXPHT-VOTSOKGWSA-N
XLogP3.22
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 ≤ 53.22
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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Related Compounds

ethyl (E)-3-(4-acetyloxy-2-chlorophenyl)prop-2-enoate
CID 67389937
ethyl (E)-3-(2-methoxy-4-methylphenyl)prop-2-enoate
CID 28689337
ethyl 4-(2-chloro-4-methylphenyl)but-3-enoate
CID 170795653
ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 54245731
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
propyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 78907714
2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-4-methylbenzenesulfonic acid
CID 132604891
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
ethyl (E)-3-[2-chloro-4-(3-ethylphenyl)sulfanylphenyl]prop-2-enoate
CID 58022594
ethyl 3-(3-chloro-2-hydroxyphenyl)prop-2-enoate
CID 169481281
ethyl (E)-3-(4-chloro-2-methylsulfanylphenyl)prop-2-enoate
CID 67390768
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate (CID 11064102) is ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate is CCOC(=O)/C=C/c1ccc(C)cc1Cl.
What is the InChIKey of ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate?
The InChIKey is FJHDMEDSGFXPHT-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-3-15-12(14)7-6-10-5-4-9(2)8-11(10)13/h4-8H,3H2,1-2H3/b7-6+.
What are the key properties of ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate?
ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate has a molecular weight of 224.69 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 11064102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).