2-[4-(2-methoxy-4-methylphenoxy)butoxy]-1,3,4-trimethylbenzene

C21H28O3 — CID 2285808

IUPAC2-[4-(2-methoxy-4-methylphenoxy)butoxy]-1,3,4-trimethylbenzene
SMILESCOc1cc(C)ccc1OCCCCOc1c(C)ccc(C)c1C
InChIInChI=1S/C21H28O3/c1-15-8-11-19(20(14-15)22-5)23-12-6-7-13-24-21-17(3)10-9-16(2)18(21)4/h8-11,14H,6-7,12-13H2,1-5H3
InChIKeyFYSXKMXFDITJFG-UHFFFAOYSA-N
MW328.45 g/mol
LogP5.17
Rot. Bonds8

About 2-[4-(2-methoxy-4-methylphenoxy)butoxy]-1,3,4-trimethylbenzene

2-[4-(2-methoxy-4-methylphenoxy)butoxy]-1,3,4-trimethylbenzene (PubChem CID 2285808) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is 2-[4-(2-methoxy-4-methylphenoxy)butoxy]-1,3,4-trimethylbenzene.

Molecular Properties

Compound Name2-[4-(2-methoxy-4-methylphenoxy)butoxy]-1,3,4-trimethylbenzene
PubChem CID2285808
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name2-[4-(2-methoxy-4-methylphenoxy)butoxy]-1,3,4-trimethylbenzene
SMILESCOc1cc(C)ccc1OCCCCOc1c(C)ccc(C)c1C
InChIInChI=1S/C21H28O3/c1-15-8-11-19(20(14-15)22-5)23-12-6-7-13-24-21-17(3)10-9-16(2)18(21)4/h8-11,14H,6-7,12-13H2,1-5H3
InChIKeyFYSXKMXFDITJFG-UHFFFAOYSA-N
XLogP5.17
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2,4-dimethylphenoxy)propoxy]-2-methoxy-4-methylbenzene
CID 2284068
1-(5-chloropentoxy)-2-methoxy-4-methylbenzene
CID 43348422
1-(3-chloropropoxy)-2-methoxy-4-methylbenzene
CID 23036323
N-[[3-methoxy-4-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 22680571
N-tert-butyl-5-(2-methoxy-4-methylphenoxy)pentan-1-amine
CID 62450478
1-chloro-2-[3-(2-methoxy-4-methylphenoxy)propoxy]-4-methylbenzene
CID 2899624
6-(2-methoxy-4-methylphenoxy)hexan-2-one
CID 43793668
1-[4-(2-fluorophenoxy)butoxy]-2-methoxy-4-methylbenzene
CID 2899565
[4-methoxy-3-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methanamine
CID 20987904
1,5-dichloro-2-[2-(2-methoxy-4-methylphenoxy)ethoxy]-3-methylbenzene
CID 2284246
1-[2-[4-(2-methoxy-4-methylphenoxy)butoxy]phenyl]ethanone
CID 2899242
4-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2264220

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxy-4-methylphenoxy)butoxy]-1,3,4-trimethylbenzene?
The IUPAC name of 2-[4-(2-methoxy-4-methylphenoxy)butoxy]-1,3,4-trimethylbenzene (CID 2285808) is 2-[4-(2-methoxy-4-methylphenoxy)butoxy]-1,3,4-trimethylbenzene.
What is the SMILES notation for 2-[4-(2-methoxy-4-methylphenoxy)butoxy]-1,3,4-trimethylbenzene?
The canonical SMILES for 2-[4-(2-methoxy-4-methylphenoxy)butoxy]-1,3,4-trimethylbenzene is COc1cc(C)ccc1OCCCCOc1c(C)ccc(C)c1C.
What is the InChIKey of 2-[4-(2-methoxy-4-methylphenoxy)butoxy]-1,3,4-trimethylbenzene?
The InChIKey is FYSXKMXFDITJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3/c1-15-8-11-19(20(14-15)22-5)23-12-6-7-13-24-21-17(3)10-9-16(2)18(21)4/h8-11,14H,6-7,12-13H2,1-5H3.
What are the key properties of 2-[4-(2-methoxy-4-methylphenoxy)butoxy]-1,3,4-trimethylbenzene?
2-[4-(2-methoxy-4-methylphenoxy)butoxy]-1,3,4-trimethylbenzene has a molecular weight of 328.45 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxy-4-methylphenoxy)butoxy]-1,3,4-trimethylbenzene is sourced from PubChem (CID 2285808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).