4-(4-benzhydryloxypiperidin-1-yl)butyl 4-chlorobenzoate

C29H32ClNO3 — CID 10277339

IUPAC4-(4-benzhydryloxypiperidin-1-yl)butyl 4-chlorobenzoate
SMILESO=C(OCCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C29H32ClNO3/c30-26-15-13-25(14-16-26)29(32)33-22-8-7-19-31-20-17-27(18-21-31)34-28(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-16,27-28H,7-8,17-22H2
InChIKeyXOLJQOANRCUANC-UHFFFAOYSA-N
MW478.03 g/mol
LogP6.55
Rot. Bonds10

About 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-chlorobenzoate

4-(4-benzhydryloxypiperidin-1-yl)butyl 4-chlorobenzoate (PubChem CID 10277339) has the molecular formula C29H32ClNO3 and a molecular weight of 478.03 g/mol. Its IUPAC name is 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-chlorobenzoate.

Molecular Properties

Compound Name4-(4-benzhydryloxypiperidin-1-yl)butyl 4-chlorobenzoate
PubChem CID10277339
Molecular FormulaC29H32ClNO3
Molecular Weight478.03 g/mol
Exact Mass477.21
IUPAC Name4-(4-benzhydryloxypiperidin-1-yl)butyl 4-chlorobenzoate
SMILESO=C(OCCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C29H32ClNO3/c30-26-15-13-25(14-16-26)29(32)33-22-8-7-19-31-20-17-27(18-21-31)34-28(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-16,27-28H,7-8,17-22H2
InChIKeyXOLJQOANRCUANC-UHFFFAOYSA-N
XLogP6.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.03
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-chlorobenzoate?
The IUPAC name of 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-chlorobenzoate (CID 10277339) is 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-chlorobenzoate.
What is the SMILES notation for 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-chlorobenzoate?
The canonical SMILES for 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-chlorobenzoate is O=C(OCCCCN1CCC(OC(c2ccccc2)c2ccccc2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-chlorobenzoate?
The InChIKey is XOLJQOANRCUANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClNO3/c30-26-15-13-25(14-16-26)29(32)33-22-8-7-19-31-20-17-27(18-21-31)34-28(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-6,9-16,27-28H,7-8,17-22H2.
What are the key properties of 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-chlorobenzoate?
4-(4-benzhydryloxypiperidin-1-yl)butyl 4-chlorobenzoate has a molecular weight of 478.03 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydryloxypiperidin-1-yl)butyl 4-chlorobenzoate is sourced from PubChem (CID 10277339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).