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

C32H32N4O8 — CID 139049162

IUPACethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-c2cc(C(=O)OCC)ccn2)c1.CCOC(=O)c1ccnc(-c2cc(C(=O)OCC)ccn2)c1
InChIInChI=1S/2C16H16N2O4/c2*1-3-21-15(19)11-5-7-17-13(9-11)14-10-12(6-8-18-14)16(20)22-4-2/h2*5-10H,3-4H2,1-2H3
InChIKeyMXDCVSNRTUFUBP-UHFFFAOYSA-N
MW600.63 g/mol
LogP4.99
Rot. Bonds10

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

ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate (PubChem CID 139049162) has the molecular formula C32H32N4O8 and a molecular weight of 600.63 g/mol. Its IUPAC name is ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
PubChem CID139049162
Molecular FormulaC32H32N4O8
Molecular Weight600.63 g/mol
Exact Mass600.22
IUPAC Nameethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-c2cc(C(=O)OCC)ccn2)c1.CCOC(=O)c1ccnc(-c2cc(C(=O)OCC)ccn2)c1
InChIInChI=1S/2C16H16N2O4/c2*1-3-21-15(19)11-5-7-17-13(9-11)14-10-12(6-8-18-14)16(20)22-4-2/h2*5-10H,3-4H2,1-2H3
InChIKeyMXDCVSNRTUFUBP-UHFFFAOYSA-N
XLogP4.99
TPSA156.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.63
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate?
The IUPAC name of ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate (CID 139049162) is ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate is CCOC(=O)c1ccnc(-c2cc(C(=O)OCC)ccn2)c1.CCOC(=O)c1ccnc(-c2cc(C(=O)OCC)ccn2)c1.
What is the InChIKey of ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate?
The InChIKey is MXDCVSNRTUFUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H16N2O4/c2*1-3-21-15(19)11-5-7-17-13(9-11)14-10-12(6-8-18-14)16(20)22-4-2/h2*5-10H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate?
ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate has a molecular weight of 600.63 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate is sourced from PubChem (CID 139049162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).