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

C28H33FN2O7 — CID 70419844

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

4-[5-fluoro-2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 70419844) has the molecular formula C28H33FN2O7 and a molecular weight of 528.58 g/mol. Its IUPAC name is 4-[5-fluoro-2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[5-fluoro-2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
• PubChem CID: 70419844
• Molecular Formula: C28H33FN2O7
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.23
• IUPAC Name: 4-[5-fluoro-2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
• SMILES: CC1=C(C(=O)O)C(c2cc(F)ccc2OCCCCNCC(O)COc2ccccc2)C(C(=O)O)=C(C)N1
• InChI: InChI=1S/C28H33FN2O7/c1-17-24(27(33)34)26(25(28(35)36)18(2)31-17)22-14-19(29)10-11-23(22)37-13-7-6-12-30-15-20(32)16-38-21-8-4-3-5-9-21/h3-5,8-11,14,20,26,30-32H,6-7,12-13,15-16H2,1-2H3,(H,33,34)(H,35,36)
• InChIKey: ZZWWHOOVMYHSGB-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 137.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	3.42
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-[5-fluoro-2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?

The IUPAC name of 4-[5-fluoro-2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 70419844) is 4-[5-fluoro-2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

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

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

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

The InChIKey is ZZWWHOOVMYHSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O7/c1-17-24(27(33)34)26(25(28(35)36)18(2)31-17)22-14-19(29)10-11-23(22)37-13-7-6-12-30-15-20(32)16-38-21-8-4-3-5-9-21/h3-5,8-11,14,20,26,30-32H,6-7,12-13,15-16H2,1-2H3,(H,33,34)(H,35,36).

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

4-[5-fluoro-2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 528.58 g/mol, XLogP of 3.42, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-fluoro-2-[4-[(2-hydroxy-3-phenoxypropyl)amino]butoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 70419844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).