ethyl 3,4,4-trichloro-2-(dichloromethylidene)but-3-enoate

C7H5Cl5O2 — CID 12721607

IUPACethyl 3,4,4-trichloro-2-(dichloromethylidene)but-3-enoate
SMILESCCOC(=O)C(=C(Cl)Cl)C(Cl)=C(Cl)Cl
InChIInChI=1S/C7H5Cl5O2/c1-2-14-7(13)3(5(9)10)4(8)6(11)12/h2H2,1H3
InChIKeyLFKXHFLWYJMGMQ-UHFFFAOYSA-N
MW298.38 g/mol
LogP4.12
Rot. Bonds3

About ethyl 3,4,4-trichloro-2-(dichloromethylidene)but-3-enoate

ethyl 3,4,4-trichloro-2-(dichloromethylidene)but-3-enoate (PubChem CID 12721607) has the molecular formula C7H5Cl5O2 and a molecular weight of 298.38 g/mol. Its IUPAC name is ethyl 3,4,4-trichloro-2-(dichloromethylidene)but-3-enoate.

Molecular Properties

Compound Nameethyl 3,4,4-trichloro-2-(dichloromethylidene)but-3-enoate
PubChem CID12721607
Molecular FormulaC7H5Cl5O2
Molecular Weight298.38 g/mol
Exact Mass295.87
IUPAC Nameethyl 3,4,4-trichloro-2-(dichloromethylidene)but-3-enoate
SMILESCCOC(=O)C(=C(Cl)Cl)C(Cl)=C(Cl)Cl
InChIInChI=1S/C7H5Cl5O2/c1-2-14-7(13)3(5(9)10)4(8)6(11)12/h2H2,1H3
InChIKeyLFKXHFLWYJMGMQ-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4,4-trichloro-2-(dichloromethylidene)but-3-enoate?
The IUPAC name of ethyl 3,4,4-trichloro-2-(dichloromethylidene)but-3-enoate (CID 12721607) is ethyl 3,4,4-trichloro-2-(dichloromethylidene)but-3-enoate.
What is the SMILES notation for ethyl 3,4,4-trichloro-2-(dichloromethylidene)but-3-enoate?
The canonical SMILES for ethyl 3,4,4-trichloro-2-(dichloromethylidene)but-3-enoate is CCOC(=O)C(=C(Cl)Cl)C(Cl)=C(Cl)Cl.
What is the InChIKey of ethyl 3,4,4-trichloro-2-(dichloromethylidene)but-3-enoate?
The InChIKey is LFKXHFLWYJMGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl5O2/c1-2-14-7(13)3(5(9)10)4(8)6(11)12/h2H2,1H3.
What are the key properties of ethyl 3,4,4-trichloro-2-(dichloromethylidene)but-3-enoate?
ethyl 3,4,4-trichloro-2-(dichloromethylidene)but-3-enoate has a molecular weight of 298.38 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4,4-trichloro-2-(dichloromethylidene)but-3-enoate is sourced from PubChem (CID 12721607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).