4-(4-chlorophenyl)-1-[4-hydroxy-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)butyl]piperidin-4-ol

C26H34ClNO2 — CID 176515285

IUPAC4-(4-chlorophenyl)-1-[4-hydroxy-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)butyl]piperidin-4-ol
SMILESOC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCCCC2
InChIInChI=1S/C26H34ClNO2/c27-24-12-10-23(11-13-24)26(30)14-17-28(18-15-26)16-4-7-25(29)22-9-8-20-5-2-1-3-6-21(20)19-22/h8-13,19,25,29-30H,1-7,14-18H2
InChIKeyADVGWGWGORNLAG-UHFFFAOYSA-N
MW428.02 g/mol
LogP5.41
Rot. Bonds6

About 4-(4-chlorophenyl)-1-[4-hydroxy-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)butyl]piperidin-4-ol

4-(4-chlorophenyl)-1-[4-hydroxy-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)butyl]piperidin-4-ol (PubChem CID 176515285) has the molecular formula C26H34ClNO2 and a molecular weight of 428.02 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-[4-hydroxy-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)butyl]piperidin-4-ol.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-[4-hydroxy-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)butyl]piperidin-4-ol
PubChem CID176515285
Molecular FormulaC26H34ClNO2
Molecular Weight428.02 g/mol
Exact Mass427.23
IUPAC Name4-(4-chlorophenyl)-1-[4-hydroxy-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)butyl]piperidin-4-ol
SMILESOC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCCCC2
InChIInChI=1S/C26H34ClNO2/c27-24-12-10-23(11-13-24)26(30)14-17-28(18-15-26)16-4-7-25(29)22-9-8-20-5-2-1-3-6-21(20)19-22/h8-13,19,25,29-30H,1-7,14-18H2
InChIKeyADVGWGWGORNLAG-UHFFFAOYSA-N
XLogP5.41
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.02
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-[4-hydroxy-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)butyl]piperidin-4-ol?
The IUPAC name of 4-(4-chlorophenyl)-1-[4-hydroxy-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)butyl]piperidin-4-ol (CID 176515285) is 4-(4-chlorophenyl)-1-[4-hydroxy-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)butyl]piperidin-4-ol.
What is the SMILES notation for 4-(4-chlorophenyl)-1-[4-hydroxy-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)butyl]piperidin-4-ol?
The canonical SMILES for 4-(4-chlorophenyl)-1-[4-hydroxy-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)butyl]piperidin-4-ol is OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCCCC2.
What is the InChIKey of 4-(4-chlorophenyl)-1-[4-hydroxy-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)butyl]piperidin-4-ol?
The InChIKey is ADVGWGWGORNLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClNO2/c27-24-12-10-23(11-13-24)26(30)14-17-28(18-15-26)16-4-7-25(29)22-9-8-20-5-2-1-3-6-21(20)19-22/h8-13,19,25,29-30H,1-7,14-18H2.
What are the key properties of 4-(4-chlorophenyl)-1-[4-hydroxy-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)butyl]piperidin-4-ol?
4-(4-chlorophenyl)-1-[4-hydroxy-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)butyl]piperidin-4-ol has a molecular weight of 428.02 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-[4-hydroxy-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)butyl]piperidin-4-ol is sourced from PubChem (CID 176515285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).