4-[2-chloro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenol

C29H33ClO — CID 138691001

IUPAC4-[2-chloro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenol
SMILESCCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(O)cc4)c(Cl)c3)cc2)CC1
InChIInChI=1S/C29H33ClO/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)26-16-19-28(29(30)20-26)25-14-17-27(31)18-15-25/h10-22,31H,2-9H2,1H3
InChIKeyDSCPDLKXXUSSFE-UHFFFAOYSA-N
MW433.04 g/mol
LogP9.23
Rot. Bonds7

About 4-[2-chloro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenol

4-[2-chloro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenol (PubChem CID 138691001) has the molecular formula C29H33ClO and a molecular weight of 433.04 g/mol. Its IUPAC name is 4-[2-chloro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenol.

Molecular Properties

Compound Name4-[2-chloro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenol
PubChem CID138691001
Molecular FormulaC29H33ClO
Molecular Weight433.04 g/mol
Exact Mass432.22
IUPAC Name4-[2-chloro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenol
SMILESCCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(O)cc4)c(Cl)c3)cc2)CC1
InChIInChI=1S/C29H33ClO/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)26-16-19-28(29(30)20-26)25-14-17-27(31)18-15-25/h10-22,31H,2-9H2,1H3
InChIKeyDSCPDLKXXUSSFE-UHFFFAOYSA-N
XLogP9.23
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.04
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(4-fluorophenyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 102152467
4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenol
CID 139457537
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenol
CID 142281267
1-chloro-2-[4-(4-dodecylcyclohexyl)phenyl]benzene
CID 139911109
2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-[4-(4-pentylcyclohexyl)phenyl]methyl]-4-(4-hydroxyphenyl)phenol
CID 154613065
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
4-[4-(4-heptylcyclohexyl)cyclohexyl]phenol
CID 139983091
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
1-(4-decylcyclohexyl)-4-(4-methylphenyl)benzene
CID 20539068
[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methanol
CID 118150513

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenol?
The IUPAC name of 4-[2-chloro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenol (CID 138691001) is 4-[2-chloro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenol.
What is the SMILES notation for 4-[2-chloro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenol?
The canonical SMILES for 4-[2-chloro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenol is CCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(O)cc4)c(Cl)c3)cc2)CC1.
What is the InChIKey of 4-[2-chloro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenol?
The InChIKey is DSCPDLKXXUSSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClO/c1-2-3-4-5-21-6-8-22(9-7-21)23-10-12-24(13-11-23)26-16-19-28(29(30)20-26)25-14-17-27(31)18-15-25/h10-22,31H,2-9H2,1H3.
What are the key properties of 4-[2-chloro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenol?
4-[2-chloro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenol has a molecular weight of 433.04 g/mol, XLogP of 9.23, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenol is sourced from PubChem (CID 138691001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).