4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-propan-2-ylphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

C31H40N2O7 — CID 70420222

About 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-propan-2-ylphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-propan-2-ylphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 70420222) has the molecular formula C31H40N2O7 and a molecular weight of 552.67 g/mol. Its IUPAC name is 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-propan-2-ylphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-propan-2-ylphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
• PubChem CID: 70420222
• Molecular Formula: C31H40N2O7
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.28
• IUPAC Name: 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-propan-2-ylphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
• SMILES: CC1=C(C(=O)O)C(c2cc(C(C)C)ccc2OCCCCNCC(O)COc2ccccc2)C(C(=O)O)=C(C)N1
• InChI: InChI=1S/C31H40N2O7/c1-19(2)22-12-13-26(25(16-22)29-27(30(35)36)20(3)33-21(4)28(29)31(37)38)39-15-9-8-14-32-17-23(34)18-40-24-10-6-5-7-11-24/h5-7,10-13,16,19,23,29,32-34H,8-9,14-15,17-18H2,1-4H3,(H,35,36)(H,37,38)
• InChIKey: VJWIMUIFQXMYIT-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 137.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-propan-2-ylphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

The IUPAC name of 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-propan-2-ylphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 70420222) is 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-propan-2-ylphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

What is the SMILES notation for 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-propan-2-ylphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

The canonical SMILES for 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-propan-2-ylphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2cc(C(C)C)ccc2OCCCCNCC(O)COc2ccccc2)C(C(=O)O)=C(C)N1.

What is the InChIKey of 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-propan-2-ylphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

The InChIKey is VJWIMUIFQXMYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O7/c1-19(2)22-12-13-26(25(16-22)29-27(30(35)36)20(3)33-21(4)28(29)31(37)38)39-15-9-8-14-32-17-23(34)18-40-24-10-6-5-7-11-24/h5-7,10-13,16,19,23,29,32-34H,8-9,14-15,17-18H2,1-4H3,(H,35,36)(H,37,38).

What are the key properties of 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-propan-2-ylphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-propan-2-ylphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 552.67 g/mol, XLogP of 4.40, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]-5-propan-2-ylphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 70420222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).