5-(4-benzoyloxy-2-methylbutan-2-yl)oxycarbonyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid

C27H27Cl2NO6 — CID 139663335

About 5-(4-benzoyloxy-2-methylbutan-2-yl)oxycarbonyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid

5-(4-benzoyloxy-2-methylbutan-2-yl)oxycarbonyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 139663335) has the molecular formula C27H27Cl2NO6 and a molecular weight of 532.42 g/mol. Its IUPAC name is 5-(4-benzoyloxy-2-methylbutan-2-yl)oxycarbonyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-benzoyloxy-2-methylbutan-2-yl)oxycarbonyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
• PubChem CID: 139663335
• Molecular Formula: C27H27Cl2NO6
• Molecular Weight: 532.42 g/mol
• Exact Mass: 531.12
• IUPAC Name: 5-(4-benzoyloxy-2-methylbutan-2-yl)oxycarbonyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
• SMILES: CC1=C(C(=O)O)C(c2cccc(Cl)c2Cl)C(C(=O)OC(C)(C)CCOC(=O)c2ccccc2)=C(C)N1
• InChI: InChI=1S/C27H27Cl2NO6/c1-15-20(24(31)32)22(18-11-8-12-19(28)23(18)29)21(16(2)30-15)26(34)36-27(3,4)13-14-35-25(33)17-9-6-5-7-10-17/h5-12,22,30H,13-14H2,1-4H3,(H,31,32)
• InChIKey: WPFXJKNUVFQTSG-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.42
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzoyloxy-2-methylbutan-2-yl)oxycarbonyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?

The IUPAC name of 5-(4-benzoyloxy-2-methylbutan-2-yl)oxycarbonyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid (CID 139663335) is 5-(4-benzoyloxy-2-methylbutan-2-yl)oxycarbonyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid.

What is the SMILES notation for 5-(4-benzoyloxy-2-methylbutan-2-yl)oxycarbonyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?

The canonical SMILES for 5-(4-benzoyloxy-2-methylbutan-2-yl)oxycarbonyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2cccc(Cl)c2Cl)C(C(=O)OC(C)(C)CCOC(=O)c2ccccc2)=C(C)N1.

What is the InChIKey of 5-(4-benzoyloxy-2-methylbutan-2-yl)oxycarbonyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?

The InChIKey is WPFXJKNUVFQTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2NO6/c1-15-20(24(31)32)22(18-11-8-12-19(28)23(18)29)21(16(2)30-15)26(34)36-27(3,4)13-14-35-25(33)17-9-6-5-7-10-17/h5-12,22,30H,13-14H2,1-4H3,(H,31,32).

What are the key properties of 5-(4-benzoyloxy-2-methylbutan-2-yl)oxycarbonyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?

5-(4-benzoyloxy-2-methylbutan-2-yl)oxycarbonyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 532.42 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-benzoyloxy-2-methylbutan-2-yl)oxycarbonyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 139663335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).