4-[1-(6,6-dimethylcyclohexa-2,4-dien-1-yl)-1-(4-hydroxy-3-phenylphenyl)hexyl]-2-phenylphenol

C38H40O2 — CID 67934241

IUPAC4-[1-(6,6-dimethylcyclohexa-2,4-dien-1-yl)-1-(4-hydroxy-3-phenylphenyl)hexyl]-2-phenylphenol
SMILESCCCCCC(c1ccc(O)c(-c2ccccc2)c1)(c1ccc(O)c(-c2ccccc2)c1)C1C=CC=CC1(C)C
InChIInChI=1S/C38H40O2/c1-4-5-13-25-38(36-19-12-14-24-37(36,2)3,30-20-22-34(39)32(26-30)28-15-8-6-9-16-28)31-21-23-35(40)33(27-31)29-17-10-7-11-18-29/h6-12,14-24,26-27,36,39-40H,4-5,13,25H2,1-3H3
InChIKeyIHJGJMSCAZALMK-UHFFFAOYSA-N
MW528.74 g/mol
LogP10.07
Rot. Bonds9

About 4-[1-(6,6-dimethylcyclohexa-2,4-dien-1-yl)-1-(4-hydroxy-3-phenylphenyl)hexyl]-2-phenylphenol

4-[1-(6,6-dimethylcyclohexa-2,4-dien-1-yl)-1-(4-hydroxy-3-phenylphenyl)hexyl]-2-phenylphenol (PubChem CID 67934241) has the molecular formula C38H40O2 and a molecular weight of 528.74 g/mol. Its IUPAC name is 4-[1-(6,6-dimethylcyclohexa-2,4-dien-1-yl)-1-(4-hydroxy-3-phenylphenyl)hexyl]-2-phenylphenol.

Molecular Properties

Compound Name4-[1-(6,6-dimethylcyclohexa-2,4-dien-1-yl)-1-(4-hydroxy-3-phenylphenyl)hexyl]-2-phenylphenol
PubChem CID67934241
Molecular FormulaC38H40O2
Molecular Weight528.74 g/mol
Exact Mass528.30
IUPAC Name4-[1-(6,6-dimethylcyclohexa-2,4-dien-1-yl)-1-(4-hydroxy-3-phenylphenyl)hexyl]-2-phenylphenol
SMILESCCCCCC(c1ccc(O)c(-c2ccccc2)c1)(c1ccc(O)c(-c2ccccc2)c1)C1C=CC=CC1(C)C
InChIInChI=1S/C38H40O2/c1-4-5-13-25-38(36-19-12-14-24-37(36,2)3,30-20-22-34(39)32(26-30)28-15-8-6-9-16-28)31-21-23-35(40)33(27-31)29-17-10-7-11-18-29/h6-12,14-24,26-27,36,39-40H,4-5,13,25H2,1-3H3
InChIKeyIHJGJMSCAZALMK-UHFFFAOYSA-N
XLogP10.07
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 510.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[1-(6,6-dimethylcyclohexa-2,4-dien-1-yl)-1-(4-hydroxy-3-phenylphenyl)hexyl]-2-phenylphenol with MolForge

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Related Compounds

4-[1-(4-hydroxy-3-phenylphenyl)-1-(4-methylphenyl)hexyl]-2-phenylphenol
CID 57009241
4-[1-(4-hydroxy-3-phenylphenyl)-1-(2-methylphenyl)pentyl]-2-phenylphenol
CID 21277063
4-[1-(4-hydroxy-3-phenylphenyl)-1-phenylbutyl]-2-phenylphenol
CID 23363495
4-[2-(4-hydroxy-3-phenylphenyl)butan-2-yl]-2-phenylphenol
CID 23363497
4-pentyl-2-phenylphenol
CID 154147556
4-[5-(2-methyloctan-2-yl)-2-phenylphenyl]phenol
CID 174529240
4-[2-(4-hydroxy-3-phenylphenyl)-5,5-bis(4-hydroxy-3-propan-2-ylphenyl)hexan-2-yl]-2-phenylphenol
CID 135160125
4-[2-[3-[2-(4-hydroxy-3-phenylphenyl)propan-2-yl]phenyl]propan-2-yl]-2-phenylphenol
CID 169187760
4-[1-(4-hydroxy-3-phenylphenyl)-1-(2-methylphenyl)ethyl]-2-phenylphenol
CID 21277070
4-[(4-hydroxy-3-phenylphenyl)-bis(4-propoxyphenyl)methyl]-2-phenylphenol
CID 21277043
4-[2-(4-hydroxyphenyl)propan-2-yl]-2-phenylphenol
CID 19824837
4-[1-(4-hydroxy-3-phenylphenyl)-1-(3-methyl-2,3-dihydro-1-benzothiophen-2-yl)ethyl]-2-phenylphenol
CID 155358182

Frequently Asked Questions

What is the IUPAC name of 4-[1-(6,6-dimethylcyclohexa-2,4-dien-1-yl)-1-(4-hydroxy-3-phenylphenyl)hexyl]-2-phenylphenol?
The IUPAC name of 4-[1-(6,6-dimethylcyclohexa-2,4-dien-1-yl)-1-(4-hydroxy-3-phenylphenyl)hexyl]-2-phenylphenol (CID 67934241) is 4-[1-(6,6-dimethylcyclohexa-2,4-dien-1-yl)-1-(4-hydroxy-3-phenylphenyl)hexyl]-2-phenylphenol.
What is the SMILES notation for 4-[1-(6,6-dimethylcyclohexa-2,4-dien-1-yl)-1-(4-hydroxy-3-phenylphenyl)hexyl]-2-phenylphenol?
The canonical SMILES for 4-[1-(6,6-dimethylcyclohexa-2,4-dien-1-yl)-1-(4-hydroxy-3-phenylphenyl)hexyl]-2-phenylphenol is CCCCCC(c1ccc(O)c(-c2ccccc2)c1)(c1ccc(O)c(-c2ccccc2)c1)C1C=CC=CC1(C)C.
What is the InChIKey of 4-[1-(6,6-dimethylcyclohexa-2,4-dien-1-yl)-1-(4-hydroxy-3-phenylphenyl)hexyl]-2-phenylphenol?
The InChIKey is IHJGJMSCAZALMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40O2/c1-4-5-13-25-38(36-19-12-14-24-37(36,2)3,30-20-22-34(39)32(26-30)28-15-8-6-9-16-28)31-21-23-35(40)33(27-31)29-17-10-7-11-18-29/h6-12,14-24,26-27,36,39-40H,4-5,13,25H2,1-3H3.
What are the key properties of 4-[1-(6,6-dimethylcyclohexa-2,4-dien-1-yl)-1-(4-hydroxy-3-phenylphenyl)hexyl]-2-phenylphenol?
4-[1-(6,6-dimethylcyclohexa-2,4-dien-1-yl)-1-(4-hydroxy-3-phenylphenyl)hexyl]-2-phenylphenol has a molecular weight of 528.74 g/mol, XLogP of 10.07, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6,6-dimethylcyclohexa-2,4-dien-1-yl)-1-(4-hydroxy-3-phenylphenyl)hexyl]-2-phenylphenol is sourced from PubChem (CID 67934241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).