ethyl (Z)-3-ethoxy-2-(4,5,6-trichloropyridine-3-carbonyl)prop-2-enoate

C13H12Cl3NO4 — CID 18973152

IUPACethyl (Z)-3-ethoxy-2-(4,5,6-trichloropyridine-3-carbonyl)prop-2-enoate
SMILESCCO/C=C(\C(=O)OCC)C(=O)c1cnc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H12Cl3NO4/c1-3-20-6-8(13(19)21-4-2)11(18)7-5-17-12(16)10(15)9(7)14/h5-6H,3-4H2,1-2H3/b8-6-
InChIKeyUNSVGSBLGSKBGV-VURMDHGXSA-N
MW352.60 g/mol
LogP3.71
Rot. Bonds6

About ethyl (Z)-3-ethoxy-2-(4,5,6-trichloropyridine-3-carbonyl)prop-2-enoate

ethyl (Z)-3-ethoxy-2-(4,5,6-trichloropyridine-3-carbonyl)prop-2-enoate (PubChem CID 18973152) has the molecular formula C13H12Cl3NO4 and a molecular weight of 352.60 g/mol. Its IUPAC name is ethyl (Z)-3-ethoxy-2-(4,5,6-trichloropyridine-3-carbonyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-ethoxy-2-(4,5,6-trichloropyridine-3-carbonyl)prop-2-enoate
PubChem CID18973152
Molecular FormulaC13H12Cl3NO4
Molecular Weight352.60 g/mol
Exact Mass350.98
IUPAC Nameethyl (Z)-3-ethoxy-2-(4,5,6-trichloropyridine-3-carbonyl)prop-2-enoate
SMILESCCO/C=C(\C(=O)OCC)C(=O)c1cnc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H12Cl3NO4/c1-3-20-6-8(13(19)21-4-2)11(18)7-5-17-12(16)10(15)9(7)14/h5-6H,3-4H2,1-2H3/b8-6-
InChIKeyUNSVGSBLGSKBGV-VURMDHGXSA-N
XLogP3.71
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.60
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-(2,4-dichlorobenzoyl)-3-ethoxyprop-2-enoate
CID 11723335
ethyl (E)-2-(2,4-dichlorobenzoyl)-3-ethoxyprop-2-enoate
CID 124506565
ethyl 2-(2,4-dichloro-3-cyano-5-fluorobenzoyl)-3-ethoxyprop-2-enoate
CID 54377300
ethyl (Z)-3-ethoxy-2-(2,4,5-trifluoro-3-methylbenzoyl)prop-2-enoate
CID 14052573
ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate
CID 3034576
ethyl 2-(5-chloro-2,4-dinitrobenzoyl)-3-ethoxyprop-2-enoate
CID 88680250
ethyl 3-ethoxy-2-(2-methylsulfanylbenzoyl)prop-2-enoate
CID 70458532
ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate
CID 10774397
diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate
CID 158311966
ethyl (Z)-3-ethoxy-2-(2,4,5-trifluoro-3,6-dimethylbenzoyl)prop-2-enoate
CID 15075820
ethyl 2-(ethoxymethylidene)-3-methylbut-3-enoate
CID 165050811
ethyl 2-(2,3,4-trichlorobenzoyl)pent-2-enoate
CID 67271823

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-ethoxy-2-(4,5,6-trichloropyridine-3-carbonyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-ethoxy-2-(4,5,6-trichloropyridine-3-carbonyl)prop-2-enoate (CID 18973152) is ethyl (Z)-3-ethoxy-2-(4,5,6-trichloropyridine-3-carbonyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-ethoxy-2-(4,5,6-trichloropyridine-3-carbonyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-ethoxy-2-(4,5,6-trichloropyridine-3-carbonyl)prop-2-enoate is CCO/C=C(\C(=O)OCC)C(=O)c1cnc(Cl)c(Cl)c1Cl.
What is the InChIKey of ethyl (Z)-3-ethoxy-2-(4,5,6-trichloropyridine-3-carbonyl)prop-2-enoate?
The InChIKey is UNSVGSBLGSKBGV-VURMDHGXSA-N. The full InChI is InChI=1S/C13H12Cl3NO4/c1-3-20-6-8(13(19)21-4-2)11(18)7-5-17-12(16)10(15)9(7)14/h5-6H,3-4H2,1-2H3/b8-6-.
What are the key properties of ethyl (Z)-3-ethoxy-2-(4,5,6-trichloropyridine-3-carbonyl)prop-2-enoate?
ethyl (Z)-3-ethoxy-2-(4,5,6-trichloropyridine-3-carbonyl)prop-2-enoate has a molecular weight of 352.60 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-ethoxy-2-(4,5,6-trichloropyridine-3-carbonyl)prop-2-enoate is sourced from PubChem (CID 18973152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).