[1-[4-(3,5-dichlorophenyl)-4-oxobutyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate

C24H25Cl3N2O4 — CID 142663789

About [1-[4-(3,5-dichlorophenyl)-4-oxobutyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate

[1-[4-(3,5-dichlorophenyl)-4-oxobutyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate (PubChem CID 142663789) has the molecular formula C24H25Cl3N2O4 and a molecular weight of 511.83 g/mol. Its IUPAC name is [1-[4-(3,5-dichlorophenyl)-4-oxobutyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate.

Molecular Properties

• Compound Name: [1-[4-(3,5-dichlorophenyl)-4-oxobutyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate
• PubChem CID: 142663789
• Molecular Formula: C24H25Cl3N2O4
• Molecular Weight: 511.83 g/mol
• Exact Mass: 510.09
• IUPAC Name: [1-[4-(3,5-dichlorophenyl)-4-oxobutyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate
• SMILES: Nc1c(Cl)cc(C(=O)OC2CCN(CCCC(=O)c3cc(Cl)cc(Cl)c3)CC2)c2c1CCO2
• InChI: InChI=1S/C24H25Cl3N2O4/c25-15-10-14(11-16(26)12-15)21(30)2-1-6-29-7-3-17(4-8-29)33-24(31)19-13-20(27)22(28)18-5-9-32-23(18)19/h10-13,17H,1-9,28H2
• InChIKey: SPHAHNXPLMZTAR-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 81.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.83
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[4-(3,5-dichlorophenyl)-4-oxobutyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate?

The IUPAC name of [1-[4-(3,5-dichlorophenyl)-4-oxobutyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate (CID 142663789) is [1-[4-(3,5-dichlorophenyl)-4-oxobutyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate.

What is the SMILES notation for [1-[4-(3,5-dichlorophenyl)-4-oxobutyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate?

The canonical SMILES for [1-[4-(3,5-dichlorophenyl)-4-oxobutyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate is Nc1c(Cl)cc(C(=O)OC2CCN(CCCC(=O)c3cc(Cl)cc(Cl)c3)CC2)c2c1CCO2.

What is the InChIKey of [1-[4-(3,5-dichlorophenyl)-4-oxobutyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate?

The InChIKey is SPHAHNXPLMZTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl3N2O4/c25-15-10-14(11-16(26)12-15)21(30)2-1-6-29-7-3-17(4-8-29)33-24(31)19-13-20(27)22(28)18-5-9-32-23(18)19/h10-13,17H,1-9,28H2.

What are the key properties of [1-[4-(3,5-dichlorophenyl)-4-oxobutyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate?

[1-[4-(3,5-dichlorophenyl)-4-oxobutyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate has a molecular weight of 511.83 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-(3,5-dichlorophenyl)-4-oxobutyl]piperidin-4-yl] 4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carboxylate is sourced from PubChem (CID 142663789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).