4-[1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]piperidin-4-yl]benzoic acid

C27H27NO4 — CID 77137132

About 4-[1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]piperidin-4-yl]benzoic acid

4-[1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]piperidin-4-yl]benzoic acid (PubChem CID 77137132) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-[1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]piperidin-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]piperidin-4-yl]benzoic acid
• PubChem CID: 77137132
• Molecular Formula: C27H27NO4
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.19
• IUPAC Name: 4-[1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]piperidin-4-yl]benzoic acid
• SMILES: O=C(O)c1ccc(C2CCN(Cc3ccc(C4COc5ccccc5O4)cc3)CC2)cc1
• InChI: InChI=1S/C27H27NO4/c29-27(30)23-11-9-20(10-12-23)21-13-15-28(16-14-21)17-19-5-7-22(8-6-19)26-18-31-24-3-1-2-4-25(24)32-26/h1-12,21,26H,13-18H2,(H,29,30)
• InChIKey: ZWAAQSSCVASCMG-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]piperidin-4-yl]benzoic acid?

The IUPAC name of 4-[1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]piperidin-4-yl]benzoic acid (CID 77137132) is 4-[1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]piperidin-4-yl]benzoic acid.

What is the SMILES notation for 4-[1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]piperidin-4-yl]benzoic acid?

The canonical SMILES for 4-[1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]piperidin-4-yl]benzoic acid is O=C(O)c1ccc(C2CCN(Cc3ccc(C4COc5ccccc5O4)cc3)CC2)cc1.

What is the InChIKey of 4-[1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]piperidin-4-yl]benzoic acid?

The InChIKey is ZWAAQSSCVASCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4/c29-27(30)23-11-9-20(10-12-23)21-13-15-28(16-14-21)17-19-5-7-22(8-6-19)26-18-31-24-3-1-2-4-25(24)32-26/h1-12,21,26H,13-18H2,(H,29,30).

What are the key properties of 4-[1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]piperidin-4-yl]benzoic acid?

4-[1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]piperidin-4-yl]benzoic acid has a molecular weight of 429.52 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 77137132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).