1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol

C33H31ClN2O2 — CID 59835859

IUPAC1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol
SMILESCc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C33H31ClN2O2/c1-25-23-26(7-14-31-15-11-28(24-35-31)27-9-12-30(34)13-10-27)8-16-32(25)38-22-21-36-19-17-33(37,18-20-36)29-5-3-2-4-6-29/h2-6,8-13,15-16,23-24,37H,17-22H2,1H3
InChIKeyDBBVLHHZOABTAJ-UHFFFAOYSA-N
MW523.08 g/mol
LogP6.47
Rot. Bonds6

About 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol

1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol (PubChem CID 59835859) has the molecular formula C33H31ClN2O2 and a molecular weight of 523.08 g/mol. Its IUPAC name is 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol.

Molecular Properties

Compound Name1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol
PubChem CID59835859
Molecular FormulaC33H31ClN2O2
Molecular Weight523.08 g/mol
Exact Mass522.21
IUPAC Name1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol
SMILESCc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCC(O)(c2ccccc2)CC1
InChIInChI=1S/C33H31ClN2O2/c1-25-23-26(7-14-31-15-11-28(24-35-31)27-9-12-30(34)13-10-27)8-16-32(25)38-22-21-36-19-17-33(37,18-20-36)29-5-3-2-4-6-29/h2-6,8-13,15-16,23-24,37H,17-22H2,1H3
InChIKeyDBBVLHHZOABTAJ-UHFFFAOYSA-N
XLogP6.47
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.08
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol?
The IUPAC name of 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol (CID 59835859) is 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol.
What is the SMILES notation for 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol?
The canonical SMILES for 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol is Cc1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCC(O)(c2ccccc2)CC1.
What is the InChIKey of 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol?
The InChIKey is DBBVLHHZOABTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN2O2/c1-25-23-26(7-14-31-15-11-28(24-35-31)27-9-12-30(34)13-10-27)8-16-32(25)38-22-21-36-19-17-33(37,18-20-36)29-5-3-2-4-6-29/h2-6,8-13,15-16,23-24,37H,17-22H2,1H3.
What are the key properties of 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol?
1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol has a molecular weight of 523.08 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]-4-phenylpiperidin-4-ol is sourced from PubChem (CID 59835859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).