3-(4-hydroxybutyl)-2,3,4,5-tetraphenylcyclopenta-1,4-dien-1-ol

C33H30O2 — CID 132609848

IUPAC3-(4-hydroxybutyl)-2,3,4,5-tetraphenylcyclopenta-1,4-dien-1-ol
SMILESOCCCCC1(c2ccccc2)C(c2ccccc2)=C(O)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C33H30O2/c34-24-14-13-23-33(28-21-11-4-12-22-28)30(26-17-7-2-8-18-26)29(25-15-5-1-6-16-25)32(35)31(33)27-19-9-3-10-20-27/h1-12,15-22,34-35H,13-14,23-24H2
InChIKeyJNQFIWQRSVFPNU-UHFFFAOYSA-N
MW458.60 g/mol
LogP7.68
Rot. Bonds8

About 3-(4-hydroxybutyl)-2,3,4,5-tetraphenylcyclopenta-1,4-dien-1-ol

3-(4-hydroxybutyl)-2,3,4,5-tetraphenylcyclopenta-1,4-dien-1-ol (PubChem CID 132609848) has the molecular formula C33H30O2 and a molecular weight of 458.60 g/mol. Its IUPAC name is 3-(4-hydroxybutyl)-2,3,4,5-tetraphenylcyclopenta-1,4-dien-1-ol.

Molecular Properties

Compound Name3-(4-hydroxybutyl)-2,3,4,5-tetraphenylcyclopenta-1,4-dien-1-ol
PubChem CID132609848
Molecular FormulaC33H30O2
Molecular Weight458.60 g/mol
Exact Mass458.22
IUPAC Name3-(4-hydroxybutyl)-2,3,4,5-tetraphenylcyclopenta-1,4-dien-1-ol
SMILESOCCCCC1(c2ccccc2)C(c2ccccc2)=C(O)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C33H30O2/c34-24-14-13-23-33(28-21-11-4-12-22-28)30(26-17-7-2-8-18-26)29(25-15-5-1-6-16-25)32(35)31(33)27-19-9-3-10-20-27/h1-12,15-22,34-35H,13-14,23-24H2
InChIKeyJNQFIWQRSVFPNU-UHFFFAOYSA-N
XLogP7.68
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybutyl)-2,3,4,5-tetraphenylcyclopenta-1,4-dien-1-ol?
The IUPAC name of 3-(4-hydroxybutyl)-2,3,4,5-tetraphenylcyclopenta-1,4-dien-1-ol (CID 132609848) is 3-(4-hydroxybutyl)-2,3,4,5-tetraphenylcyclopenta-1,4-dien-1-ol.
What is the SMILES notation for 3-(4-hydroxybutyl)-2,3,4,5-tetraphenylcyclopenta-1,4-dien-1-ol?
The canonical SMILES for 3-(4-hydroxybutyl)-2,3,4,5-tetraphenylcyclopenta-1,4-dien-1-ol is OCCCCC1(c2ccccc2)C(c2ccccc2)=C(O)C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of 3-(4-hydroxybutyl)-2,3,4,5-tetraphenylcyclopenta-1,4-dien-1-ol?
The InChIKey is JNQFIWQRSVFPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30O2/c34-24-14-13-23-33(28-21-11-4-12-22-28)30(26-17-7-2-8-18-26)29(25-15-5-1-6-16-25)32(35)31(33)27-19-9-3-10-20-27/h1-12,15-22,34-35H,13-14,23-24H2.
What are the key properties of 3-(4-hydroxybutyl)-2,3,4,5-tetraphenylcyclopenta-1,4-dien-1-ol?
3-(4-hydroxybutyl)-2,3,4,5-tetraphenylcyclopenta-1,4-dien-1-ol has a molecular weight of 458.60 g/mol, XLogP of 7.68, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybutyl)-2,3,4,5-tetraphenylcyclopenta-1,4-dien-1-ol is sourced from PubChem (CID 132609848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).