ethyl 3,3-dichloro-2-(2,4-difluoro-5-methylphenyl)prop-2-enoate

C12H10Cl2F2O2 — CID 118684300

IUPACethyl 3,3-dichloro-2-(2,4-difluoro-5-methylphenyl)prop-2-enoate
SMILESCCOC(=O)C(=C(Cl)Cl)c1cc(C)c(F)cc1F
InChIInChI=1S/C12H10Cl2F2O2/c1-3-18-12(17)10(11(13)14)7-4-6(2)8(15)5-9(7)16/h4-5H,3H2,1-2H3
InChIKeyDOFKUHKXZDAAON-UHFFFAOYSA-N
MW295.11 g/mol
LogP3.98
Rot. Bonds3

About ethyl 3,3-dichloro-2-(2,4-difluoro-5-methylphenyl)prop-2-enoate

ethyl 3,3-dichloro-2-(2,4-difluoro-5-methylphenyl)prop-2-enoate (PubChem CID 118684300) has the molecular formula C12H10Cl2F2O2 and a molecular weight of 295.11 g/mol. Its IUPAC name is ethyl 3,3-dichloro-2-(2,4-difluoro-5-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3,3-dichloro-2-(2,4-difluoro-5-methylphenyl)prop-2-enoate
PubChem CID118684300
Molecular FormulaC12H10Cl2F2O2
Molecular Weight295.11 g/mol
Exact Mass294.00
IUPAC Nameethyl 3,3-dichloro-2-(2,4-difluoro-5-methylphenyl)prop-2-enoate
SMILESCCOC(=O)C(=C(Cl)Cl)c1cc(C)c(F)cc1F
InChIInChI=1S/C12H10Cl2F2O2/c1-3-18-12(17)10(11(13)14)7-4-6(2)8(15)5-9(7)16/h4-5H,3H2,1-2H3
InChIKeyDOFKUHKXZDAAON-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.11
LogP ≤ 53.98
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-(2,4-difluoro-5-methylphenyl)-3-oxopropanoate
CID 156848320
1-bromo-4-chloro-2-fluorobenzene;ethyl 2-(4-chloro-2-fluorophenyl)-2-oxoacetate;ethyl 3,3-dichloro-2-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 158904024
1-(2,4-difluoro-5-methylphenyl)-2-ethoxyethanone
CID 115783021
ethyl 3,3-dichloro-2-phenylprop-2-enoate
CID 121217995
ethyl 2-(2-fluoro-4-hydroxy-5-methylphenyl)-2-oxoacetate
CID 117324826
O-ethyl [2-(2,4-difluoro-5-methylphenyl)-2-oxoethyl]sulfanylmethanethioate
CID 102507259
2,4-difluoro-N-methoxy-5-methylbenzamide
CID 23394047
propan-2-yl 2-chloro-4-fluoro-5-methylbenzoate
CID 22955956
ethyl 2-amino-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 154171081
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)-2-oxoacetate
CID 117352671
ethyl 3-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate
CID 156848780

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dichloro-2-(2,4-difluoro-5-methylphenyl)prop-2-enoate?
The IUPAC name of ethyl 3,3-dichloro-2-(2,4-difluoro-5-methylphenyl)prop-2-enoate (CID 118684300) is ethyl 3,3-dichloro-2-(2,4-difluoro-5-methylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3,3-dichloro-2-(2,4-difluoro-5-methylphenyl)prop-2-enoate?
The canonical SMILES for ethyl 3,3-dichloro-2-(2,4-difluoro-5-methylphenyl)prop-2-enoate is CCOC(=O)C(=C(Cl)Cl)c1cc(C)c(F)cc1F.
What is the InChIKey of ethyl 3,3-dichloro-2-(2,4-difluoro-5-methylphenyl)prop-2-enoate?
The InChIKey is DOFKUHKXZDAAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2F2O2/c1-3-18-12(17)10(11(13)14)7-4-6(2)8(15)5-9(7)16/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 3,3-dichloro-2-(2,4-difluoro-5-methylphenyl)prop-2-enoate?
ethyl 3,3-dichloro-2-(2,4-difluoro-5-methylphenyl)prop-2-enoate has a molecular weight of 295.11 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dichloro-2-(2,4-difluoro-5-methylphenyl)prop-2-enoate is sourced from PubChem (CID 118684300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).