4-[4-[[(4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]butane-1-sulfonate

C29H33ClNO8S- — CID 140799430

About 4-[4-[[(4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]butane-1-sulfonate

4-[4-[[(4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]butane-1-sulfonate (PubChem CID 140799430) has the molecular formula C29H33ClNO8S- and a molecular weight of 591.10 g/mol. Its IUPAC name is 4-[4-[[(4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[4-[[(4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]butane-1-sulfonate
• PubChem CID: 140799430
• Molecular Formula: C29H33ClNO8S-
• Molecular Weight: 591.10 g/mol
• Exact Mass: 590.16
• IUPAC Name: 4-[4-[[(4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]butane-1-sulfonate
• SMILES: CC1=C(C(=O)OCc2ccc(OCCCCS(=O)(=O)[O-])cc2)[C@H](c2ccc(Cl)cc2)CC(=O)N1C[C@H]1CCCO1
• InChI: InChI=1S/C29H34ClNO8S/c1-20-28(29(33)39-19-21-6-12-24(13-7-21)37-14-2-3-16-40(34,35)36)26(22-8-10-23(30)11-9-22)17-27(32)31(20)18-25-5-4-15-38-25/h6-13,25-26H,2-5,14-19H2,1H3,(H,34,35,36)/p-1/t25-,26+/m1/s1
• InChIKey: IOILNNTZKIPUFY-FTJBHMTQSA-M
• XLogP: 4.56
• TPSA: 122.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.10
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]butane-1-sulfonate?

The IUPAC name of 4-[4-[[(4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]butane-1-sulfonate (CID 140799430) is 4-[4-[[(4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]butane-1-sulfonate.

What is the SMILES notation for 4-[4-[[(4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]butane-1-sulfonate?

The canonical SMILES for 4-[4-[[(4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]butane-1-sulfonate is CC1=C(C(=O)OCc2ccc(OCCCCS(=O)(=O)[O-])cc2)[C@H](c2ccc(Cl)cc2)CC(=O)N1C[C@H]1CCCO1.

What is the InChIKey of 4-[4-[[(4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]butane-1-sulfonate?

The InChIKey is IOILNNTZKIPUFY-FTJBHMTQSA-M. The full InChI is InChI=1S/C29H34ClNO8S/c1-20-28(29(33)39-19-21-6-12-24(13-7-21)37-14-2-3-16-40(34,35)36)26(22-8-10-23(30)11-9-22)17-27(32)31(20)18-25-5-4-15-38-25/h6-13,25-26H,2-5,14-19H2,1H3,(H,34,35,36)/p-1/t25-,26+/m1/s1.

What are the key properties of 4-[4-[[(4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]butane-1-sulfonate?

4-[4-[[(4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]butane-1-sulfonate has a molecular weight of 591.10 g/mol, XLogP of 4.56, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]butane-1-sulfonate is sourced from PubChem (CID 140799430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).