5-[4-[4-(4-benzhydryloxypiperidin-1-yl)but-2-ynoxy]-3-methoxyphenyl]penta-2,4-dienoic acid

C34H35NO5 — CID 139715560

About 5-[4-[4-(4-benzhydryloxypiperidin-1-yl)but-2-ynoxy]-3-methoxyphenyl]penta-2,4-dienoic acid

5-[4-[4-(4-benzhydryloxypiperidin-1-yl)but-2-ynoxy]-3-methoxyphenyl]penta-2,4-dienoic acid (PubChem CID 139715560) has the molecular formula C34H35NO5 and a molecular weight of 537.66 g/mol. Its IUPAC name is 5-[4-[4-(4-benzhydryloxypiperidin-1-yl)but-2-ynoxy]-3-methoxyphenyl]penta-2,4-dienoic acid.

Molecular Properties

• Compound Name: 5-[4-[4-(4-benzhydryloxypiperidin-1-yl)but-2-ynoxy]-3-methoxyphenyl]penta-2,4-dienoic acid
• PubChem CID: 139715560
• Molecular Formula: C34H35NO5
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.25
• IUPAC Name: 5-[4-[4-(4-benzhydryloxypiperidin-1-yl)but-2-ynoxy]-3-methoxyphenyl]penta-2,4-dienoic acid
• SMILES: COc1cc(C=CC=CC(=O)O)ccc1OCC#CCN1CCC(OC(c2ccccc2)c2ccccc2)CC1
• InChI: InChI=1S/C34H35NO5/c1-38-32-26-27(12-8-9-17-33(36)37)18-19-31(32)39-25-11-10-22-35-23-20-30(21-24-35)40-34(28-13-4-2-5-14-28)29-15-6-3-7-16-29/h2-9,12-19,26,30,34H,20-25H2,1H3,(H,36,37)
• InChIKey: NZIJJDWWAQAZRZ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-benzhydryloxypiperidin-1-yl)but-2-ynoxy]-3-methoxyphenyl]penta-2,4-dienoic acid?

The IUPAC name of 5-[4-[4-(4-benzhydryloxypiperidin-1-yl)but-2-ynoxy]-3-methoxyphenyl]penta-2,4-dienoic acid (CID 139715560) is 5-[4-[4-(4-benzhydryloxypiperidin-1-yl)but-2-ynoxy]-3-methoxyphenyl]penta-2,4-dienoic acid.

What is the SMILES notation for 5-[4-[4-(4-benzhydryloxypiperidin-1-yl)but-2-ynoxy]-3-methoxyphenyl]penta-2,4-dienoic acid?

The canonical SMILES for 5-[4-[4-(4-benzhydryloxypiperidin-1-yl)but-2-ynoxy]-3-methoxyphenyl]penta-2,4-dienoic acid is COc1cc(C=CC=CC(=O)O)ccc1OCC#CCN1CCC(OC(c2ccccc2)c2ccccc2)CC1.

What is the InChIKey of 5-[4-[4-(4-benzhydryloxypiperidin-1-yl)but-2-ynoxy]-3-methoxyphenyl]penta-2,4-dienoic acid?

The InChIKey is NZIJJDWWAQAZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO5/c1-38-32-26-27(12-8-9-17-33(36)37)18-19-31(32)39-25-11-10-22-35-23-20-30(21-24-35)40-34(28-13-4-2-5-14-28)29-15-6-3-7-16-29/h2-9,12-19,26,30,34H,20-25H2,1H3,(H,36,37).

What are the key properties of 5-[4-[4-(4-benzhydryloxypiperidin-1-yl)but-2-ynoxy]-3-methoxyphenyl]penta-2,4-dienoic acid?

5-[4-[4-(4-benzhydryloxypiperidin-1-yl)but-2-ynoxy]-3-methoxyphenyl]penta-2,4-dienoic acid has a molecular weight of 537.66 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(4-benzhydryloxypiperidin-1-yl)but-2-ynoxy]-3-methoxyphenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 139715560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).