2-[1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]piperidin-4-yl]acetaldehyde

C31H33NO4 — CID 86686420

About 2-[1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]piperidin-4-yl]acetaldehyde

2-[1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]piperidin-4-yl]acetaldehyde (PubChem CID 86686420) has the molecular formula C31H33NO4 and a molecular weight of 483.61 g/mol. Its IUPAC name is 2-[1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]piperidin-4-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]piperidin-4-yl]acetaldehyde
• PubChem CID: 86686420
• Molecular Formula: C31H33NO4
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.24
• IUPAC Name: 2-[1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]piperidin-4-yl]acetaldehyde
• SMILES: C=C(C)c1cc(C(=O)N2CCC(CC=O)CC2)c(OCc2ccccc2)cc1OCc1ccccc1
• InChI: InChI=1S/C31H33NO4/c1-23(2)27-19-28(31(34)32-16-13-24(14-17-32)15-18-33)30(36-22-26-11-7-4-8-12-26)20-29(27)35-21-25-9-5-3-6-10-25/h3-12,18-20,24H,1,13-17,21-22H2,2H3
• InChIKey: HOULPWJEDKAARY-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]piperidin-4-yl]acetaldehyde?

The IUPAC name of 2-[1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]piperidin-4-yl]acetaldehyde (CID 86686420) is 2-[1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]piperidin-4-yl]acetaldehyde.

What is the SMILES notation for 2-[1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]piperidin-4-yl]acetaldehyde?

The canonical SMILES for 2-[1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]piperidin-4-yl]acetaldehyde is C=C(C)c1cc(C(=O)N2CCC(CC=O)CC2)c(OCc2ccccc2)cc1OCc1ccccc1.

What is the InChIKey of 2-[1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]piperidin-4-yl]acetaldehyde?

The InChIKey is HOULPWJEDKAARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO4/c1-23(2)27-19-28(31(34)32-16-13-24(14-17-32)15-18-33)30(36-22-26-11-7-4-8-12-26)20-29(27)35-21-25-9-5-3-6-10-25/h3-12,18-20,24H,1,13-17,21-22H2,2H3.

What are the key properties of 2-[1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]piperidin-4-yl]acetaldehyde?

2-[1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]piperidin-4-yl]acetaldehyde has a molecular weight of 483.61 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylbenzoyl]piperidin-4-yl]acetaldehyde is sourced from PubChem (CID 86686420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).