ethyl 3,3-dichloro-2-phenylprop-2-enoate

C11H10Cl2O2 — CID 121217995

IUPACethyl 3,3-dichloro-2-phenylprop-2-enoate
SMILESCCOC(=O)C(=C(Cl)Cl)c1ccccc1
InChIInChI=1S/C11H10Cl2O2/c1-2-15-11(14)9(10(12)13)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyIIEBKYLMWBBODH-UHFFFAOYSA-N
MW245.10 g/mol
LogP3.40
Rot. Bonds3

About ethyl 3,3-dichloro-2-phenylprop-2-enoate

ethyl 3,3-dichloro-2-phenylprop-2-enoate (PubChem CID 121217995) has the molecular formula C11H10Cl2O2 and a molecular weight of 245.10 g/mol. Its IUPAC name is ethyl 3,3-dichloro-2-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl 3,3-dichloro-2-phenylprop-2-enoate
PubChem CID121217995
Molecular FormulaC11H10Cl2O2
Molecular Weight245.10 g/mol
Exact Mass244.01
IUPAC Nameethyl 3,3-dichloro-2-phenylprop-2-enoate
SMILESCCOC(=O)C(=C(Cl)Cl)c1ccccc1
InChIInChI=1S/C11H10Cl2O2/c1-2-15-11(14)9(10(12)13)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyIIEBKYLMWBBODH-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.10
LogP ≤ 53.40
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-hydroxy-2-phenylbut-2-enoate
CID 138115443
ethyl 2,3-diphenylbut-2-enoate
CID 175493323
ethyl (Z)-3-hydroxy-2,4-diphenylbut-2-enoate
CID 134119528
ethyl (Z)-2,3-bis(4-methylphenyl)-3-phenylprop-2-enoate
CID 177397823
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl (E)-3-anilino-2,3-diphenylprop-2-enoate
CID 101468495
ethyl (E)-3-chloro-2-iodo-3-phenylprop-2-enoate
CID 11544593
ethyl (E)-2-bromo-3-chloro-3-phenylprop-2-enoate
CID 100992356
ethyl (E)-2-fluoro-3-phenylbut-2-enoate
CID 12705934
diethyl (Z)-2-phenyl-3-(2-phenylethyl)but-2-enedioate
CID 154407365
3,3-diethoxy-2-phenylprop-2-enoic acid
CID 129094256
ethyl 2-chloro-2-[[chloro(phenyl)methylidene]hydrazinylidene]acetate
CID 129251287

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dichloro-2-phenylprop-2-enoate?
The IUPAC name of ethyl 3,3-dichloro-2-phenylprop-2-enoate (CID 121217995) is ethyl 3,3-dichloro-2-phenylprop-2-enoate.
What is the SMILES notation for ethyl 3,3-dichloro-2-phenylprop-2-enoate?
The canonical SMILES for ethyl 3,3-dichloro-2-phenylprop-2-enoate is CCOC(=O)C(=C(Cl)Cl)c1ccccc1.
What is the InChIKey of ethyl 3,3-dichloro-2-phenylprop-2-enoate?
The InChIKey is IIEBKYLMWBBODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O2/c1-2-15-11(14)9(10(12)13)8-6-4-3-5-7-8/h3-7H,2H2,1H3.
What are the key properties of ethyl 3,3-dichloro-2-phenylprop-2-enoate?
ethyl 3,3-dichloro-2-phenylprop-2-enoate has a molecular weight of 245.10 g/mol, XLogP of 3.40, 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-phenylprop-2-enoate is sourced from PubChem (CID 121217995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).