1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-propan-2-ylpiperidin-4-ol

C29H31ClN2O2 — CID 11598081

IUPAC1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-propan-2-ylpiperidin-4-ol
SMILESCC(C)C1(O)CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1
InChIInChI=1S/C29H31ClN2O2/c1-22(2)29(33)15-17-32(18-16-29)19-20-34-28-13-4-23(5-14-28)3-11-27-12-8-25(21-31-27)24-6-9-26(30)10-7-24/h4-10,12-14,21-22,33H,15-20H2,1-2H3
InChIKeySYJAAARNNBKUPW-UHFFFAOYSA-N
MW475.03 g/mol
LogP5.66
Rot. Bonds6

About 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-propan-2-ylpiperidin-4-ol

1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-propan-2-ylpiperidin-4-ol (PubChem CID 11598081) has the molecular formula C29H31ClN2O2 and a molecular weight of 475.03 g/mol. Its IUPAC name is 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-propan-2-ylpiperidin-4-ol.

Molecular Properties

Compound Name1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-propan-2-ylpiperidin-4-ol
PubChem CID11598081
Molecular FormulaC29H31ClN2O2
Molecular Weight475.03 g/mol
Exact Mass474.21
IUPAC Name1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-propan-2-ylpiperidin-4-ol
SMILESCC(C)C1(O)CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1
InChIInChI=1S/C29H31ClN2O2/c1-22(2)29(33)15-17-32(18-16-29)19-20-34-28-13-4-23(5-14-28)3-11-27-12-8-25(21-31-27)24-6-9-26(30)10-7-24/h4-10,12-14,21-22,33H,15-20H2,1-2H3
InChIKeySYJAAARNNBKUPW-UHFFFAOYSA-N
XLogP5.66
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.03
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-propan-2-ylpiperidin-4-ol?
The IUPAC name of 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-propan-2-ylpiperidin-4-ol (CID 11598081) is 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-propan-2-ylpiperidin-4-ol.
What is the SMILES notation for 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-propan-2-ylpiperidin-4-ol?
The canonical SMILES for 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-propan-2-ylpiperidin-4-ol is CC(C)C1(O)CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1.
What is the InChIKey of 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-propan-2-ylpiperidin-4-ol?
The InChIKey is SYJAAARNNBKUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O2/c1-22(2)29(33)15-17-32(18-16-29)19-20-34-28-13-4-23(5-14-28)3-11-27-12-8-25(21-31-27)24-6-9-26(30)10-7-24/h4-10,12-14,21-22,33H,15-20H2,1-2H3.
What are the key properties of 1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-propan-2-ylpiperidin-4-ol?
1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-propan-2-ylpiperidin-4-ol has a molecular weight of 475.03 g/mol, XLogP of 5.66, 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]phenoxy]ethyl]-4-propan-2-ylpiperidin-4-ol is sourced from PubChem (CID 11598081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).