ethyl 6-[6-[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylate

C32H27N4O5P — CID 11606672

IUPACethyl 6-[6-[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(-c2cccc(P(=O)(c3ccccc3)c3cccc(-c4cccc(C(=O)OCC)n4)n3)n2)n1
InChIInChI=1S/C32H27N4O5P/c1-3-40-31(37)27-18-8-14-23(33-27)25-16-10-20-29(35-25)42(39,22-12-6-5-7-13-22)30-21-11-17-26(36-30)24-15-9-19-28(34-24)32(38)41-4-2/h5-21H,3-4H2,1-2H3
InChIKeyHHQLUKFZPLSMRL-UHFFFAOYSA-N
MW578.57 g/mol
LogP4.59
Rot. Bonds9

About ethyl 6-[6-[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylate

ethyl 6-[6-[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylate (PubChem CID 11606672) has the molecular formula C32H27N4O5P and a molecular weight of 578.57 g/mol. Its IUPAC name is ethyl 6-[6-[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[6-[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylate
PubChem CID11606672
Molecular FormulaC32H27N4O5P
Molecular Weight578.57 g/mol
Exact Mass578.17
IUPAC Nameethyl 6-[6-[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(-c2cccc(P(=O)(c3ccccc3)c3cccc(-c4cccc(C(=O)OCC)n4)n3)n2)n1
InChIInChI=1S/C32H27N4O5P/c1-3-40-31(37)27-18-8-14-23(33-27)25-16-10-20-29(35-25)42(39,22-12-6-5-7-13-22)30-21-11-17-26(36-30)24-15-9-19-28(34-24)32(38)41-4-2/h5-21H,3-4H2,1-2H3
InChIKeyHHQLUKFZPLSMRL-UHFFFAOYSA-N
XLogP4.59
TPSA121.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.57
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 6-[6-[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Dimethyl 2,2'-Bipyridine-6,6'-dicarboxylate
CID 11477388
1,7,10,22-Tetramethyl-8,12,20,24,25,29-hexaoxa-27,30-diazapentacyclo[20.2.2.27,10.12,6.114,18]triaconta-2(30),3,5,14,16,18(27)-hexaene-13,19-dione
CID 102385727
6-[6-[[6-(6-Carboxy-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylic acid
CID 11541672
[6-[6-[[6-(6-Methyl-2-pyridinyl)-2-pyridinyl]methoxymethyl]-2-pyridinyl]-2-pyridinyl]methyl 3-methyl-2-[2-methyl-6-[[6-[6-[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxymethyl]-2-pyridinyl]-2-pyridinyl]methoxycarbonyl]phenyl]benzoate
CID 16158638
Methyl 6-[[6-[(6-methoxycarbonylpyridine-2-carbonyl)carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carboxylate
CID 101540317
Propyl 6-[[6-[(6-propoxycarbonylpyridine-2-carbonyl)carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carboxylate
CID 101540318
Ethyl {6-[6-(ethoxycarbonyl)picolinamidocarbonyl]picolinamidocarbonyl}picolinate
CID 102393255
Ethyl 6-[[6-[[6-[(6-ethoxycarbonylpyridine-2-carbonyl)carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carbonyl]carbamoyl]pyridine-2-carboxylate
CID 102393256
bis(dimethyl 2,2'-bipyridine-6,6'-dicarboxylato-kappa^2^N,N')copper(I) tetrafluoroborate
CID 139060137
Dibenzyl 4-[4-[2,6-bis(phenylmethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate
CID 139147934
Methyl 6-diphenylphosphorylpyridine-2-carboxylate
CID 146162543
Bis(methyl 6-[6-[(6-methoxycarbonylpyridine-2-carbonyl)amino]hexylcarbamoyl]pyridine-2-carboxylate);tetrahydrate
CID 168339596

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[6-[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[6-[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylate (CID 11606672) is ethyl 6-[6-[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[6-[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[6-[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylate is CCOC(=O)c1cccc(-c2cccc(P(=O)(c3ccccc3)c3cccc(-c4cccc(C(=O)OCC)n4)n3)n2)n1.
What is the InChIKey of ethyl 6-[6-[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylate?
The InChIKey is HHQLUKFZPLSMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N4O5P/c1-3-40-31(37)27-18-8-14-23(33-27)25-16-10-20-29(35-25)42(39,22-12-6-5-7-13-22)30-21-11-17-26(36-30)24-15-9-19-28(34-24)32(38)41-4-2/h5-21H,3-4H2,1-2H3.
What are the key properties of ethyl 6-[6-[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylate?
ethyl 6-[6-[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylate has a molecular weight of 578.57 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[6-[[6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]-phenylphosphoryl]-2-pyridinyl]pyridine-2-carboxylate is sourced from PubChem (CID 11606672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).