4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid

C29H30N2O4 — CID 71555708

About 4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid

4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid (PubChem CID 71555708) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is 4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid
• PubChem CID: 71555708
• Molecular Formula: C29H30N2O4
• Molecular Weight: 470.57 g/mol
• Exact Mass: 470.22
• IUPAC Name: 4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid
• SMILES: Cc1ccccc1[C@H](C/C(=N\O)C1CCC(=O)N(C)C1)c1ccc(-c2ccc(C(=O)O)cc2)cc1
• InChI: InChI=1S/C29H30N2O4/c1-19-5-3-4-6-25(19)26(17-27(30-35)24-15-16-28(32)31(2)18-24)22-11-7-20(8-12-22)21-9-13-23(14-10-21)29(33)34/h3-14,24,26,35H,15-18H2,1-2H3,(H,33,34)/b30-27+/t24?,26-/m1/s1
• InChIKey: SNWLAIBGMLMZAM-PJKILBEVSA-N
• XLogP: 5.58
• TPSA: 90.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.57
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid?

The IUPAC name of 4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid (CID 71555708) is 4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid.

What is the SMILES notation for 4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid?

The canonical SMILES for 4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid is Cc1ccccc1[C@H](C/C(=N\O)C1CCC(=O)N(C)C1)c1ccc(-c2ccc(C(=O)O)cc2)cc1.

What is the InChIKey of 4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid?

The InChIKey is SNWLAIBGMLMZAM-PJKILBEVSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-19-5-3-4-6-25(19)26(17-27(30-35)24-15-16-28(32)31(2)18-24)22-11-7-20(8-12-22)21-9-13-23(14-10-21)29(33)34/h3-14,24,26,35H,15-18H2,1-2H3,(H,33,34)/b30-27+/t24?,26-/m1/s1.

What are the key properties of 4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid?

4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid has a molecular weight of 470.57 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid is sourced from PubChem (CID 71555708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).