3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-ynyl 5-chloropyridine-2-carboxylate

C17H13ClN2O4 — CID 2822331

IUPAC3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-ynyl 5-chloropyridine-2-carboxylate
SMILESCCOC(=O)c1cncc(C#CCOC(=O)c2ccc(Cl)cn2)c1
InChIInChI=1S/C17H13ClN2O4/c1-2-23-16(21)13-8-12(9-19-10-13)4-3-7-24-17(22)15-6-5-14(18)11-20-15/h5-6,8-11H,2,7H2,1H3
InChIKeyQIGBSJFSMVWBCR-UHFFFAOYSA-N
MW344.75 g/mol
LogP2.52
Rot. Bonds4

About 3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-ynyl 5-chloropyridine-2-carboxylate

3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-ynyl 5-chloropyridine-2-carboxylate (PubChem CID 2822331) has the molecular formula C17H13ClN2O4 and a molecular weight of 344.75 g/mol. Its IUPAC name is 3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-ynyl 5-chloropyridine-2-carboxylate.

Molecular Properties

Compound Name3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-ynyl 5-chloropyridine-2-carboxylate
PubChem CID2822331
Molecular FormulaC17H13ClN2O4
Molecular Weight344.75 g/mol
Exact Mass344.06
IUPAC Name3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-ynyl 5-chloropyridine-2-carboxylate
SMILESCCOC(=O)c1cncc(C#CCOC(=O)c2ccc(Cl)cn2)c1
InChIInChI=1S/C17H13ClN2O4/c1-2-23-16(21)13-8-12(9-19-10-13)4-3-7-24-17(22)15-6-5-14(18)11-20-15/h5-6,8-11H,2,7H2,1H3
InChIKeyQIGBSJFSMVWBCR-UHFFFAOYSA-N
XLogP2.52
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-ynyl 5-chloropyridine-2-carboxylate?
The IUPAC name of 3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-ynyl 5-chloropyridine-2-carboxylate (CID 2822331) is 3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-ynyl 5-chloropyridine-2-carboxylate.
What is the SMILES notation for 3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-ynyl 5-chloropyridine-2-carboxylate?
The canonical SMILES for 3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-ynyl 5-chloropyridine-2-carboxylate is CCOC(=O)c1cncc(C#CCOC(=O)c2ccc(Cl)cn2)c1.
What is the InChIKey of 3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-ynyl 5-chloropyridine-2-carboxylate?
The InChIKey is QIGBSJFSMVWBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O4/c1-2-23-16(21)13-8-12(9-19-10-13)4-3-7-24-17(22)15-6-5-14(18)11-20-15/h5-6,8-11H,2,7H2,1H3.
What are the key properties of 3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-ynyl 5-chloropyridine-2-carboxylate?
3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-ynyl 5-chloropyridine-2-carboxylate has a molecular weight of 344.75 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-ynyl 5-chloropyridine-2-carboxylate is sourced from PubChem (CID 2822331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).