ethyl (E)-3-(2-chloro-6-methylphenyl)prop-2-enoate

C12H13ClO2 — CID 91755247

IUPACethyl (E)-3-(2-chloro-6-methylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C)cccc1Cl
InChIInChI=1S/C12H13ClO2/c1-3-15-12(14)8-7-10-9(2)5-4-6-11(10)13/h4-8H,3H2,1-2H3/b8-7+
InChIKeyZFODYLZVWQNIPX-BQYQJAHWSA-N
MW224.69 g/mol
LogP3.22
Rot. Bonds3

About ethyl (E)-3-(2-chloro-6-methylphenyl)prop-2-enoate

ethyl (E)-3-(2-chloro-6-methylphenyl)prop-2-enoate (PubChem CID 91755247) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is ethyl (E)-3-(2-chloro-6-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-chloro-6-methylphenyl)prop-2-enoate
PubChem CID91755247
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Nameethyl (E)-3-(2-chloro-6-methylphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C)cccc1Cl
InChIInChI=1S/C12H13ClO2/c1-3-15-12(14)8-7-10-9(2)5-4-6-11(10)13/h4-8H,3H2,1-2H3/b8-7+
InChIKeyZFODYLZVWQNIPX-BQYQJAHWSA-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 3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 67314943
ethyl (E)-3-(2-chloro-6-nitrophenyl)prop-2-enoate
CID 101211671
ethyl 3-(3-chloro-2-hydroxyphenyl)prop-2-enoate
CID 169481281
ethyl 3-(3-chloro-2-pyridinyl)prop-2-enoate
CID 58678578
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
ethyl (E)-3-[4-(2,6-dichlorophenoxy)-6-oxo-1H-pyrimidin-5-yl]prop-2-enoate
CID 56673622
ethyl (E)-3-[2-methyl-6-[(1R)-1-(oxiran-2-ylmethoxy)ethyl]phenyl]prop-2-enoate
CID 88572658
ethyl 5-(2-chlorophenyl)penta-2,4-dienoate
CID 91012118
N-[amino(dimethylamino)methylidene]-3-(2-chloro-6-methylphenyl)prop-2-enamide
CID 159702567
ethyl 2-[3-(2,6-dichlorophenyl)prop-2-enoylamino]acetate
CID 2931083
ethyl (E)-3-(3-formylphenyl)prop-2-enoate
CID 11310219

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-chloro-6-methylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-chloro-6-methylphenyl)prop-2-enoate (CID 91755247) is ethyl (E)-3-(2-chloro-6-methylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-chloro-6-methylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-chloro-6-methylphenyl)prop-2-enoate is CCOC(=O)/C=C/c1c(C)cccc1Cl.
What is the InChIKey of ethyl (E)-3-(2-chloro-6-methylphenyl)prop-2-enoate?
The InChIKey is ZFODYLZVWQNIPX-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-3-15-12(14)8-7-10-9(2)5-4-6-11(10)13/h4-8H,3H2,1-2H3/b8-7+.
What are the key properties of ethyl (E)-3-(2-chloro-6-methylphenyl)prop-2-enoate?
ethyl (E)-3-(2-chloro-6-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-6-methylphenyl)prop-2-enoate is sourced from PubChem (CID 91755247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).