1-methyl-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]benzene

C21H28O — CID 172807239

IUPAC1-methyl-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]benzene
SMILESCc1ccc(CCCCc2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C21H28O/c1-17-9-11-18(12-10-17)7-5-6-8-19-13-15-20(16-14-19)22-21(2,3)4/h9-16H,5-8H2,1-4H3
InChIKeyRRGUOUXZAIJSLR-UHFFFAOYSA-N
MW296.45 g/mol
LogP5.74
Rot. Bonds6

About 1-methyl-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]benzene

1-methyl-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]benzene (PubChem CID 172807239) has the molecular formula C21H28O and a molecular weight of 296.45 g/mol. Its IUPAC name is 1-methyl-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]benzene
PubChem CID172807239
Molecular FormulaC21H28O
Molecular Weight296.45 g/mol
Exact Mass296.21
IUPAC Name1-methyl-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]benzene
SMILESCc1ccc(CCCCc2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C21H28O/c1-17-9-11-18(12-10-17)7-5-6-8-19-13-15-20(16-14-19)22-21(2,3)4/h9-16H,5-8H2,1-4H3
InChIKeyRRGUOUXZAIJSLR-UHFFFAOYSA-N
XLogP5.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.45
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-methylpropan-2-yl)oxy]-4-propylbenzene
CID 19097569
1-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]benzene
CID 4174966
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl methanesulfonate
CID 12992837
1-methyl-4-(4-pentylphenoxy)benzene
CID 142415125
CID 70388398
CID 70388398
1-methyl-4-(4-octylphenoxy)benzene
CID 174658357
ethane;1-ethyl-4-[(2-methylpropan-2-yl)oxy]benzene
CID 157281363
1-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]benzene
CID 535218
N-(4-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]acetamide
CID 110437429
1-methyl-4-[2-[4-(4-methylphenoxy)phenyl]ethyl]benzene
CID 126542735
1-methyl-4-[9-[9-(4-methylphenyl)nonoxy]nonyl]benzene
CID 141394605
N-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]propan-2-amine
CID 98014897

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]benzene?
The IUPAC name of 1-methyl-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]benzene (CID 172807239) is 1-methyl-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]benzene.
What is the SMILES notation for 1-methyl-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]benzene?
The canonical SMILES for 1-methyl-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]benzene is Cc1ccc(CCCCc2ccc(OC(C)(C)C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]benzene?
The InChIKey is RRGUOUXZAIJSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O/c1-17-9-11-18(12-10-17)7-5-6-8-19-13-15-20(16-14-19)22-21(2,3)4/h9-16H,5-8H2,1-4H3.
What are the key properties of 1-methyl-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]benzene?
1-methyl-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]benzene has a molecular weight of 296.45 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butyl]benzene is sourced from PubChem (CID 172807239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).