2-[2-(1-phenylhexoxy)propyl]phenol

C21H28O2 — CID 67181005

IUPAC2-[2-(1-phenylhexoxy)propyl]phenol
SMILESCCCCCC(OC(C)Cc1ccccc1O)c1ccccc1
InChIInChI=1S/C21H28O2/c1-3-4-6-15-21(18-11-7-5-8-12-18)23-17(2)16-19-13-9-10-14-20(19)22/h5,7-14,17,21-22H,3-4,6,15-16H2,1-2H3
InChIKeyFWXLZVLWSZVUHJ-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.66
Rot. Bonds9

About 2-[2-(1-phenylhexoxy)propyl]phenol

2-[2-(1-phenylhexoxy)propyl]phenol (PubChem CID 67181005) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 2-[2-(1-phenylhexoxy)propyl]phenol.

Molecular Properties

Compound Name2-[2-(1-phenylhexoxy)propyl]phenol
PubChem CID67181005
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name2-[2-(1-phenylhexoxy)propyl]phenol
SMILESCCCCCC(OC(C)Cc1ccccc1O)c1ccccc1
InChIInChI=1S/C21H28O2/c1-3-4-6-15-21(18-11-7-5-8-12-18)23-17(2)16-19-13-9-10-14-20(19)22/h5,7-14,17,21-22H,3-4,6,15-16H2,1-2H3
InChIKeyFWXLZVLWSZVUHJ-UHFFFAOYSA-N
XLogP5.66
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 ≤ 55.66
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

1-(1-phenyloctadecoxy)octadecylbenzene
CID 175415236
2-(2-methyltetradecyl)phenol
CID 154276736
2-(2-methylhexyl)phenol
CID 70468814
2-[2-(2-nonylphenoxy)propyl]phenol
CID 67180434
triethyl-(5-phenyl-5-undecan-2-yloxypentoxy)silane
CID 102278322
2-(1-phenylbutoxymethyl)phenol
CID 67179577
1-decan-2-yloxyethylbenzene
CID 102455455
1-ethoxydecylbenzene
CID 71423896
2-(1-phenylpentoxy)phenol
CID 67179241
bis(1-phenyloctyl) carbonate
CID 67179048
2-[2-(2,3-dipentylphenoxy)propyl]phenol
CID 67178036
1-dodecoxyhexylbenzene
CID 174774790

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-phenylhexoxy)propyl]phenol?
The IUPAC name of 2-[2-(1-phenylhexoxy)propyl]phenol (CID 67181005) is 2-[2-(1-phenylhexoxy)propyl]phenol.
What is the SMILES notation for 2-[2-(1-phenylhexoxy)propyl]phenol?
The canonical SMILES for 2-[2-(1-phenylhexoxy)propyl]phenol is CCCCCC(OC(C)Cc1ccccc1O)c1ccccc1.
What is the InChIKey of 2-[2-(1-phenylhexoxy)propyl]phenol?
The InChIKey is FWXLZVLWSZVUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-3-4-6-15-21(18-11-7-5-8-12-18)23-17(2)16-19-13-9-10-14-20(19)22/h5,7-14,17,21-22H,3-4,6,15-16H2,1-2H3.
What are the key properties of 2-[2-(1-phenylhexoxy)propyl]phenol?
2-[2-(1-phenylhexoxy)propyl]phenol has a molecular weight of 312.45 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-phenylhexoxy)propyl]phenol is sourced from PubChem (CID 67181005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).