ethyl (E)-3-chloro-2-iodo-3-phenylprop-2-enoate

C11H10ClIO2 — CID 11544593

IUPACethyl (E)-3-chloro-2-iodo-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(I)=C(\Cl)c1ccccc1
InChIInChI=1S/C11H10ClIO2/c1-2-15-11(14)10(13)9(12)8-6-4-3-5-7-8/h3-7H,2H2,1H3/b10-9+
InChIKeyJTABDEDKBGQGNW-MDZDMXLPSA-N
MW336.56 g/mol
LogP3.59
Rot. Bonds3

About ethyl (E)-3-chloro-2-iodo-3-phenylprop-2-enoate

ethyl (E)-3-chloro-2-iodo-3-phenylprop-2-enoate (PubChem CID 11544593) has the molecular formula C11H10ClIO2 and a molecular weight of 336.56 g/mol. Its IUPAC name is ethyl (E)-3-chloro-2-iodo-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-chloro-2-iodo-3-phenylprop-2-enoate
PubChem CID11544593
Molecular FormulaC11H10ClIO2
Molecular Weight336.56 g/mol
Exact Mass335.94
IUPAC Nameethyl (E)-3-chloro-2-iodo-3-phenylprop-2-enoate
SMILESCCOC(=O)/C(I)=C(\Cl)c1ccccc1
InChIInChI=1S/C11H10ClIO2/c1-2-15-11(14)10(13)9(12)8-6-4-3-5-7-8/h3-7H,2H2,1H3/b10-9+
InChIKeyJTABDEDKBGQGNW-MDZDMXLPSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.56
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-bromo-3-chloro-3-phenylprop-2-enoate
CID 100992356
ethyl 3,3-dichloro-2-phenylprop-2-enoate
CID 121217995
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 2-chloro-2-[[chloro(phenyl)methylidene]hydrazinylidene]acetate
CID 129251287
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
chloroethane;ethyl benzoate
CID 91175503
ethyl benzoate;toluene
CID 23150750
ethyl 2,3-diphenylbut-2-enoate
CID 175493323
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248
ethyl (2Z)-2-hydroxyimino-2-phenylacetate
CID 15075005
benzamide;ethyl carbonochloridate;hydrochloride
CID 174390729

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-chloro-2-iodo-3-phenylprop-2-enoate?
The IUPAC name of ethyl (E)-3-chloro-2-iodo-3-phenylprop-2-enoate (CID 11544593) is ethyl (E)-3-chloro-2-iodo-3-phenylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-chloro-2-iodo-3-phenylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-chloro-2-iodo-3-phenylprop-2-enoate is CCOC(=O)/C(I)=C(\Cl)c1ccccc1.
What is the InChIKey of ethyl (E)-3-chloro-2-iodo-3-phenylprop-2-enoate?
The InChIKey is JTABDEDKBGQGNW-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H10ClIO2/c1-2-15-11(14)10(13)9(12)8-6-4-3-5-7-8/h3-7H,2H2,1H3/b10-9+.
What are the key properties of ethyl (E)-3-chloro-2-iodo-3-phenylprop-2-enoate?
ethyl (E)-3-chloro-2-iodo-3-phenylprop-2-enoate has a molecular weight of 336.56 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-chloro-2-iodo-3-phenylprop-2-enoate is sourced from PubChem (CID 11544593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).