bis(2-phenylethyl) pyridine-2,4-dicarboxylate;dipropan-2-yl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid

C64H67N5O20 — CID 158617710

About bis(2-phenylethyl) pyridine-2,4-dicarboxylate;dipropan-2-yl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid

bis(2-phenylethyl) pyridine-2,4-dicarboxylate;dipropan-2-yl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid (PubChem CID 158617710) has the molecular formula C64H67N5O20 and a molecular weight of 1226.25 g/mol. Its IUPAC name is bis(2-phenylethyl) pyridine-2,4-dicarboxylate;dipropan-2-yl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: bis(2-phenylethyl) pyridine-2,4-dicarboxylate;dipropan-2-yl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid
• PubChem CID: 158617710
• Molecular Formula: C64H67N5O20
• Molecular Weight: 1226.25 g/mol
• Exact Mass: 1225.44
• IUPAC Name: bis(2-phenylethyl) pyridine-2,4-dicarboxylate;dipropan-2-yl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid
• SMILES: CC(C)OC(=O)c1cc(C(=O)O)ccn1.CC(C)OC(=O)c1ccnc(C(=O)OC(C)C)c1.CCOC(=O)c1cc(C(=O)O)ccn1.CCOC(=O)c1ccnc(C(=O)O)c1.O=C(OCCc1ccccc1)c1ccnc(C(=O)OCCc2ccccc2)c1
• InChI: InChI=1S/C23H21NO4.C13H17NO4.C10H11NO4.2C9H9NO4/c25-22(27-15-12-18-7-3-1-4-8-18)20-11-14-24-21(17-20)23(26)28-16-13-19-9-5-2-6-10-19;1-8(2)17-12(15)10-5-6-14-11(7-10)13(16)18-9(3)4;1-6(2)15-10(14)8-5-7(9(12)13)3-4-11-8;1-2-14-9(13)6-3-4-10-7(5-6)8(11)12;1-2-14-9(13)7-5-6(8(11)12)3-4-10-7/h1-11,14,17H,12-13,15-16H2;5-9H,1-4H3;3-6H,1-2H3,(H,12,13);2*3-5H,2H2,1H3,(H,11,12)
• InChIKey: HXPDCDXOXYBUKS-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 360.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1226.25
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-phenylethyl) pyridine-2,4-dicarboxylate;dipropan-2-yl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid?

The IUPAC name of bis(2-phenylethyl) pyridine-2,4-dicarboxylate;dipropan-2-yl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid (CID 158617710) is bis(2-phenylethyl) pyridine-2,4-dicarboxylate;dipropan-2-yl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid.

What is the SMILES notation for bis(2-phenylethyl) pyridine-2,4-dicarboxylate;dipropan-2-yl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid?

The canonical SMILES for bis(2-phenylethyl) pyridine-2,4-dicarboxylate;dipropan-2-yl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid is CC(C)OC(=O)c1cc(C(=O)O)ccn1.CC(C)OC(=O)c1ccnc(C(=O)OC(C)C)c1.CCOC(=O)c1cc(C(=O)O)ccn1.CCOC(=O)c1ccnc(C(=O)O)c1.O=C(OCCc1ccccc1)c1ccnc(C(=O)OCCc2ccccc2)c1.

What is the InChIKey of bis(2-phenylethyl) pyridine-2,4-dicarboxylate;dipropan-2-yl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid?

The InChIKey is HXPDCDXOXYBUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4.C13H17NO4.C10H11NO4.2C9H9NO4/c25-22(27-15-12-18-7-3-1-4-8-18)20-11-14-24-21(17-20)23(26)28-16-13-19-9-5-2-6-10-19;1-8(2)17-12(15)10-5-6-14-11(7-10)13(16)18-9(3)4;1-6(2)15-10(14)8-5-7(9(12)13)3-4-11-8;1-2-14-9(13)6-3-4-10-7(5-6)8(11)12;1-2-14-9(13)7-5-6(8(11)12)3-4-10-7/h1-11,14,17H,12-13,15-16H2;5-9H,1-4H3;3-6H,1-2H3,(H,12,13);2*3-5H,2H2,1H3,(H,11,12).

What are the key properties of bis(2-phenylethyl) pyridine-2,4-dicarboxylate;dipropan-2-yl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid?

bis(2-phenylethyl) pyridine-2,4-dicarboxylate;dipropan-2-yl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid has a molecular weight of 1226.25 g/mol, XLogP of 9.35, 21 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-phenylethyl) pyridine-2,4-dicarboxylate;dipropan-2-yl pyridine-2,4-dicarboxylate;2-ethoxycarbonylpyridine-4-carboxylic acid;4-ethoxycarbonylpyridine-2-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid is sourced from PubChem (CID 158617710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).