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

C27H29ClNO8S- — CID 145007655

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

2-[4-[[4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonate (PubChem CID 145007655) has the molecular formula C27H29ClNO8S- and a molecular weight of 563.05 g/mol. Its IUPAC name is 2-[4-[[4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonate.

Molecular Properties

• Compound Name: 2-[4-[[4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonate
• PubChem CID: 145007655
• Molecular Formula: C27H29ClNO8S-
• Molecular Weight: 563.05 g/mol
• Exact Mass: 562.13
• IUPAC Name: 2-[4-[[4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonate
• SMILES: CC1=C(C(=O)OCc2ccc(OCCS(=O)(=O)[O-])cc2)C(c2ccc(Cl)cc2)CC(=O)N1C[C@H]1CCCO1
• InChI: InChI=1S/C27H30ClNO8S/c1-18-26(27(31)37-17-19-4-10-22(11-5-19)36-13-14-38(32,33)34)24(20-6-8-21(28)9-7-20)15-25(30)29(18)16-23-3-2-12-35-23/h4-11,23-24H,2-3,12-17H2,1H3,(H,32,33,34)/p-1/t23-,24?/m1/s1
• InChIKey: DCIBXWMMCDFMJL-MIHMCVIASA-M
• XLogP: 3.78
• TPSA: 122.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.05
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonate (CID 145007655) is 2-[4-[[4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonate.

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

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

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

The InChIKey is DCIBXWMMCDFMJL-MIHMCVIASA-M. The full InChI is InChI=1S/C27H30ClNO8S/c1-18-26(27(31)37-17-19-4-10-22(11-5-19)36-13-14-38(32,33)34)24(20-6-8-21(28)9-7-20)15-25(30)29(18)16-23-3-2-12-35-23/h4-11,23-24H,2-3,12-17H2,1H3,(H,32,33,34)/p-1/t23-,24?/m1/s1.

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

2-[4-[[4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonate has a molecular weight of 563.05 g/mol, XLogP of 3.78, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carbonyl]oxymethyl]phenoxy]ethanesulfonate is sourced from PubChem (CID 145007655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).