ethyl 6-carbonochloridoyl-4-(2-carbonochloridoyl-6-ethoxycarbonyl-4-pyridinyl)pyridine-2-carboxylate

C18H14Cl2N2O6 — CID 58799449

IUPACethyl 6-carbonochloridoyl-4-(2-carbonochloridoyl-6-ethoxycarbonyl-4-pyridinyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(C(=O)Cl)nc(C(=O)OCC)c2)cc(C(=O)Cl)n1
InChIInChI=1S/C18H14Cl2N2O6/c1-3-27-17(25)13-7-9(5-11(21-13)15(19)23)10-6-12(16(20)24)22-14(8-10)18(26)28-4-2/h5-8H,3-4H2,1-2H3
InChIKeyYPIFYUUMHLTAKG-UHFFFAOYSA-N
MW425.22 g/mol
LogP3.26
Rot. Bonds7

About ethyl 6-carbonochloridoyl-4-(2-carbonochloridoyl-6-ethoxycarbonyl-4-pyridinyl)pyridine-2-carboxylate

ethyl 6-carbonochloridoyl-4-(2-carbonochloridoyl-6-ethoxycarbonyl-4-pyridinyl)pyridine-2-carboxylate (PubChem CID 58799449) has the molecular formula C18H14Cl2N2O6 and a molecular weight of 425.22 g/mol. Its IUPAC name is ethyl 6-carbonochloridoyl-4-(2-carbonochloridoyl-6-ethoxycarbonyl-4-pyridinyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-carbonochloridoyl-4-(2-carbonochloridoyl-6-ethoxycarbonyl-4-pyridinyl)pyridine-2-carboxylate
PubChem CID58799449
Molecular FormulaC18H14Cl2N2O6
Molecular Weight425.22 g/mol
Exact Mass424.02
IUPAC Nameethyl 6-carbonochloridoyl-4-(2-carbonochloridoyl-6-ethoxycarbonyl-4-pyridinyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(C(=O)Cl)nc(C(=O)OCC)c2)cc(C(=O)Cl)n1
InChIInChI=1S/C18H14Cl2N2O6/c1-3-27-17(25)13-7-9(5-11(21-13)15(19)23)10-6-12(16(20)24)22-14(8-10)18(26)28-4-2/h5-8H,3-4H2,1-2H3
InChIKeyYPIFYUUMHLTAKG-UHFFFAOYSA-N
XLogP3.26
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.22
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-carbonochloridoyl-4-(2-carbonochloridoyl-6-ethoxycarbonyl-4-pyridinyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-carbonochloridoyl-4-(2-carbonochloridoyl-6-ethoxycarbonyl-4-pyridinyl)pyridine-2-carboxylate (CID 58799449) is ethyl 6-carbonochloridoyl-4-(2-carbonochloridoyl-6-ethoxycarbonyl-4-pyridinyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-carbonochloridoyl-4-(2-carbonochloridoyl-6-ethoxycarbonyl-4-pyridinyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-carbonochloridoyl-4-(2-carbonochloridoyl-6-ethoxycarbonyl-4-pyridinyl)pyridine-2-carboxylate is CCOC(=O)c1cc(-c2cc(C(=O)Cl)nc(C(=O)OCC)c2)cc(C(=O)Cl)n1.
What is the InChIKey of ethyl 6-carbonochloridoyl-4-(2-carbonochloridoyl-6-ethoxycarbonyl-4-pyridinyl)pyridine-2-carboxylate?
The InChIKey is YPIFYUUMHLTAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O6/c1-3-27-17(25)13-7-9(5-11(21-13)15(19)23)10-6-12(16(20)24)22-14(8-10)18(26)28-4-2/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl 6-carbonochloridoyl-4-(2-carbonochloridoyl-6-ethoxycarbonyl-4-pyridinyl)pyridine-2-carboxylate?
ethyl 6-carbonochloridoyl-4-(2-carbonochloridoyl-6-ethoxycarbonyl-4-pyridinyl)pyridine-2-carboxylate has a molecular weight of 425.22 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-carbonochloridoyl-4-(2-carbonochloridoyl-6-ethoxycarbonyl-4-pyridinyl)pyridine-2-carboxylate is sourced from PubChem (CID 58799449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).