ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate

C12H12Cl2O2 — CID 154114585

IUPACethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate
SMILESCCOC(=O)C(C)=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl2O2/c1-3-16-12(15)8(2)6-9-4-5-10(13)11(14)7-9/h4-7H,3H2,1-2H3
InChIKeyCJFGCEXKHRHQBH-UHFFFAOYSA-N
MW259.13 g/mol
LogP3.96
Rot. Bonds3

About ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate

ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate (PubChem CID 154114585) has the molecular formula C12H12Cl2O2 and a molecular weight of 259.13 g/mol. Its IUPAC name is ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate
PubChem CID154114585
Molecular FormulaC12H12Cl2O2
Molecular Weight259.13 g/mol
Exact Mass258.02
IUPAC Nameethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate
SMILESCCOC(=O)C(C)=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H12Cl2O2/c1-3-16-12(15)8(2)6-9-4-5-10(13)11(14)7-9/h4-7H,3H2,1-2H3
InChIKeyCJFGCEXKHRHQBH-UHFFFAOYSA-N
XLogP3.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 53.96
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-(3,5-dichloro-4-hydroxyphenyl)-2-methylprop-2-enoate
CID 139784419
ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate
CID 104503673
ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate
CID 104503609
ethyl (E)-3-(3-ethoxy-4-hydroxyphenyl)-2-methylprop-2-enoate
CID 86626101
ethyl 3-[5-[6-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]-2-methylprop-2-enoate
CID 59034792
ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate
CID 104503414
ethyl (E)-3-(3-ethoxyphenyl)-2-methylprop-2-enoate
CID 104503552
ethyl (E)-3-(3-methoxyphenyl)-2-methylprop-2-enoate
CID 104503715
ethyl (E)-3-(4-hydroxy-3-prop-2-enoxyphenyl)-2-methylprop-2-enoate
CID 10467872
ethyl (E)-3-[4-[(2-chloro-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate
CID 88708255
ethyl (Z)-3-(4-fluoro-3-nitrophenyl)-2-methylprop-2-enoate
CID 121002140
ethyl (E)-3-(3-hydroxy-4-prop-2-enoxyphenyl)-2-methylprop-2-enoate
CID 10084052

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate?
The IUPAC name of ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate (CID 154114585) is ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate.
What is the SMILES notation for ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate?
The canonical SMILES for ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate is CCOC(=O)C(C)=Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate?
The InChIKey is CJFGCEXKHRHQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O2/c1-3-16-12(15)8(2)6-9-4-5-10(13)11(14)7-9/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate?
ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate has a molecular weight of 259.13 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate is sourced from PubChem (CID 154114585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).