2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[4-(cyclopropylmethoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid

C27H31Cl2NO4 — CID 89481438

About 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[4-(cyclopropylmethoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid

2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[4-(cyclopropylmethoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid (PubChem CID 89481438) has the molecular formula C27H31Cl2NO4 and a molecular weight of 504.45 g/mol. Its IUPAC name is 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[4-(cyclopropylmethoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[4-(cyclopropylmethoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 89481438
• Molecular Formula: C27H31Cl2NO4
• Molecular Weight: 504.45 g/mol
• Exact Mass: 503.16
• IUPAC Name: 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[4-(cyclopropylmethoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
• SMILES: CC(CCOCC1CC1)N1C(=O)C(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C27H31Cl2NO4/c1-17(11-12-34-16-18-5-6-18)30-26(19-7-9-22(28)10-8-19)24(20-3-2-4-23(29)13-20)14-21(27(30)33)15-25(31)32/h2-4,7-10,13,17-18,21,24,26H,5-6,11-12,14-16H2,1H3,(H,31,32)
• InChIKey: HUCRKIOAIPAORE-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.45
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[4-(cyclopropylmethoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid?

The IUPAC name of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[4-(cyclopropylmethoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid (CID 89481438) is 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[4-(cyclopropylmethoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[4-(cyclopropylmethoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid?

The canonical SMILES for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[4-(cyclopropylmethoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid is CC(CCOCC1CC1)N1C(=O)C(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1.

What is the InChIKey of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[4-(cyclopropylmethoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is HUCRKIOAIPAORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2NO4/c1-17(11-12-34-16-18-5-6-18)30-26(19-7-9-22(28)10-8-19)24(20-3-2-4-23(29)13-20)14-21(27(30)33)15-25(31)32/h2-4,7-10,13,17-18,21,24,26H,5-6,11-12,14-16H2,1H3,(H,31,32).

What are the key properties of 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[4-(cyclopropylmethoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid?

2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[4-(cyclopropylmethoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 504.45 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[4-(cyclopropylmethoxy)butan-2-yl]-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 89481438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).