1-[(2,4-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid

C27H27Cl2NO4 — CID 3398216

About 1-[(2,4-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid

1-[(2,4-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 3398216) has the molecular formula C27H27Cl2NO4 and a molecular weight of 500.42 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2,4-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
• PubChem CID: 3398216
• Molecular Formula: C27H27Cl2NO4
• Molecular Weight: 500.42 g/mol
• Exact Mass: 499.13
• IUPAC Name: 1-[(2,4-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
• SMILES: COc1cc(C(c2ccc(Cl)cc2Cl)N2CCC(C(=O)O)CC2)ccc1OCc1ccccc1
• InChI: InChI=1S/C27H27Cl2NO4/c1-33-25-15-20(7-10-24(25)34-17-18-5-3-2-4-6-18)26(22-9-8-21(28)16-23(22)29)30-13-11-19(12-14-30)27(31)32/h2-10,15-16,19,26H,11-14,17H2,1H3,(H,31,32)
• InChIKey: BHVSAZSYUQQUCL-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.42
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[(2,4-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 3398216) is 1-[(2,4-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[(2,4-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[(2,4-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid is COc1cc(C(c2ccc(Cl)cc2Cl)N2CCC(C(=O)O)CC2)ccc1OCc1ccccc1.

What is the InChIKey of 1-[(2,4-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid?

The InChIKey is BHVSAZSYUQQUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2NO4/c1-33-25-15-20(7-10-24(25)34-17-18-5-3-2-4-6-18)26(22-9-8-21(28)16-23(22)29)30-13-11-19(12-14-30)27(31)32/h2-10,15-16,19,26H,11-14,17H2,1H3,(H,31,32).

What are the key properties of 1-[(2,4-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid?

1-[(2,4-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 500.42 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3398216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).