4-[2-(4-hexoxyphenyl)propyl]phenol

C21H28O2 — CID 174617402

IUPAC4-[2-(4-hexoxyphenyl)propyl]phenol
SMILESCCCCCCOc1ccc(C(C)Cc2ccc(O)cc2)cc1
InChIInChI=1S/C21H28O2/c1-3-4-5-6-15-23-21-13-9-19(10-14-21)17(2)16-18-7-11-20(22)12-8-18/h7-14,17,22H,3-6,15-16H2,1-2H3
InChIKeyMCHWBSOBFJSCEA-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.70
Rot. Bonds9

About 4-[2-(4-hexoxyphenyl)propyl]phenol

4-[2-(4-hexoxyphenyl)propyl]phenol (PubChem CID 174617402) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 4-[2-(4-hexoxyphenyl)propyl]phenol.

Molecular Properties

Compound Name4-[2-(4-hexoxyphenyl)propyl]phenol
PubChem CID174617402
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name4-[2-(4-hexoxyphenyl)propyl]phenol
SMILESCCCCCCOc1ccc(C(C)Cc2ccc(O)cc2)cc1
InChIInChI=1S/C21H28O2/c1-3-4-5-6-15-23-21-13-9-19(10-14-21)17(2)16-18-7-11-20(22)12-8-18/h7-14,17,22H,3-6,15-16H2,1-2H3
InChIKeyMCHWBSOBFJSCEA-UHFFFAOYSA-N
XLogP5.70
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-hydroxyphenyl)-(4-octoxyphenyl)methyl]phenol
CID 139680451
4-octadecoxyphenol
CID 22179059
1-decoxy-4-(2-methylpropyl)benzene
CID 58996843
3-(4-butoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83951930
4-butan-2-ylphenol;4-butoxybenzoic acid;4-butoxyphenol;4-decoxybenzoic acid;4-heptoxybenzoic acid;4-propoxybenzoic acid
CID 158403719
(1R)-1-(4-nonoxyphenyl)ethanol
CID 78944579
(1R)-1-(4-octoxyphenyl)ethanol
CID 55223040
4-(6-methyldecoxy)phenol
CID 14495583
2-[4-[1-amino-3-(4-heptoxyphenyl)propan-2-yl]phenyl]-3-(4-heptoxyphenyl)propan-1-amine
CID 19885129
(1R)-1-(4-pentoxyphenyl)ethanol
CID 25324369
bis(4-octoxyphenyl)methanol
CID 139262063
4-(1-pentoxypropan-2-yl)phenol
CID 18950152

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hexoxyphenyl)propyl]phenol?
The IUPAC name of 4-[2-(4-hexoxyphenyl)propyl]phenol (CID 174617402) is 4-[2-(4-hexoxyphenyl)propyl]phenol.
What is the SMILES notation for 4-[2-(4-hexoxyphenyl)propyl]phenol?
The canonical SMILES for 4-[2-(4-hexoxyphenyl)propyl]phenol is CCCCCCOc1ccc(C(C)Cc2ccc(O)cc2)cc1.
What is the InChIKey of 4-[2-(4-hexoxyphenyl)propyl]phenol?
The InChIKey is MCHWBSOBFJSCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-3-4-5-6-15-23-21-13-9-19(10-14-21)17(2)16-18-7-11-20(22)12-8-18/h7-14,17,22H,3-6,15-16H2,1-2H3.
What are the key properties of 4-[2-(4-hexoxyphenyl)propyl]phenol?
4-[2-(4-hexoxyphenyl)propyl]phenol has a molecular weight of 312.45 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hexoxyphenyl)propyl]phenol is sourced from PubChem (CID 174617402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).