1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene

C21H28O2 — CID 2426201

IUPAC1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene
SMILESCC(C)c1cccc(OCCCOc2cccc(C(C)C)c2)c1
InChIInChI=1S/C21H28O2/c1-16(2)18-8-5-10-20(14-18)22-12-7-13-23-21-11-6-9-19(15-21)17(3)4/h5-6,8-11,14-17H,7,12-13H2,1-4H3
InChIKeyZEEDBGHWZDIRFF-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.78
Rot. Bonds8

About 1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene

1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene (PubChem CID 2426201) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene.

Molecular Properties

Compound Name1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene
PubChem CID2426201
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene
SMILESCC(C)c1cccc(OCCCOc2cccc(C(C)C)c2)c1
InChIInChI=1S/C21H28O2/c1-16(2)18-8-5-10-20(14-18)22-12-7-13-23-21-11-6-9-19(15-21)17(3)4/h5-6,8-11,14-17H,7,12-13H2,1-4H3
InChIKeyZEEDBGHWZDIRFF-UHFFFAOYSA-N
XLogP5.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-propan-2-ylphenoxy)ethanethiol
CID 21131503
6-(3-propan-2-ylphenoxy)hexan-1-ol
CID 103867881
2-(3-propan-2-ylphenoxy)ethanamine;hydrochloride
CID 178200701
ethane;2-(3-propan-2-ylphenoxy)ethanethiol
CID 144874001
N-methyl-2-[3-(3-propan-2-ylphenoxy)propoxy]ethanamine
CID 82353979
1-bromo-3-[2-(3-propan-2-ylphenoxy)ethoxy]benzene
CID 63457183
1-bromo-4-[2-(3-propan-2-ylphenoxy)ethoxy]benzene
CID 60627673
1-(2-methylpropoxy)-3-propan-2-ylbenzene
CID 23399142
4-(3-propan-2-ylphenoxy)butanoyl chloride
CID 82041570
1-[3-(3-propan-2-ylphenoxy)propoxy]butan-2-amine
CID 82353726
ethane;1-(2-methylpropoxy)-3-propan-2-ylbenzene
CID 142361256
3-methyl-N-[2-(3-propan-2-ylphenoxy)ethyl]butan-2-amine
CID 55088741

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene?
The IUPAC name of 1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene (CID 2426201) is 1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene.
What is the SMILES notation for 1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene?
The canonical SMILES for 1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene is CC(C)c1cccc(OCCCOc2cccc(C(C)C)c2)c1.
What is the InChIKey of 1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene?
The InChIKey is ZEEDBGHWZDIRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-16(2)18-8-5-10-20(14-18)22-12-7-13-23-21-11-6-9-19(15-21)17(3)4/h5-6,8-11,14-17H,7,12-13H2,1-4H3.
What are the key properties of 1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene?
1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene has a molecular weight of 312.45 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene is sourced from PubChem (CID 2426201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).