methyl 4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]benzoate

C30H35NO3 — CID 45485473

IUPACmethyl 4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]benzoate
SMILESCOC(=O)c1ccc(CCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C30H35NO3/c1-34-29(32)25-17-15-24(16-18-25)10-8-9-21-31-22-19-28(20-23-31)30(33,26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-7,11-18,28,33H,8-10,19-23H2,1H3
InChIKeyKIZHXXNZJUOENQ-UHFFFAOYSA-N
MW457.61 g/mol
LogP5.44
Rot. Bonds9

About methyl 4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]benzoate

methyl 4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]benzoate (PubChem CID 45485473) has the molecular formula C30H35NO3 and a molecular weight of 457.61 g/mol. Its IUPAC name is methyl 4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]benzoate
PubChem CID45485473
Molecular FormulaC30H35NO3
Molecular Weight457.61 g/mol
Exact Mass457.26
IUPAC Namemethyl 4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]benzoate
SMILESCOC(=O)c1ccc(CCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C30H35NO3/c1-34-29(32)25-17-15-24(16-18-25)10-8-9-21-31-22-19-28(20-23-31)30(33,26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-7,11-18,28,33H,8-10,19-23H2,1H3
InChIKeyKIZHXXNZJUOENQ-UHFFFAOYSA-N
XLogP5.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 55.44
H-Bond Donors ≤ 51
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 methyl 4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]benzoate?
The IUPAC name of methyl 4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]benzoate (CID 45485473) is methyl 4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]benzoate.
What is the SMILES notation for methyl 4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]benzoate?
The canonical SMILES for methyl 4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]benzoate is COC(=O)c1ccc(CCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of methyl 4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]benzoate?
The InChIKey is KIZHXXNZJUOENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO3/c1-34-29(32)25-17-15-24(16-18-25)10-8-9-21-31-22-19-28(20-23-31)30(33,26-11-4-2-5-12-26)27-13-6-3-7-14-27/h2-7,11-18,28,33H,8-10,19-23H2,1H3.
What are the key properties of methyl 4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]benzoate?
methyl 4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]benzoate has a molecular weight of 457.61 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]benzoate is sourced from PubChem (CID 45485473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).