3-benzyl-1,2-dibutyl-4-methoxybenzene

C22H30O — CID 70537049

IUPAC3-benzyl-1,2-dibutyl-4-methoxybenzene
SMILESCCCCc1ccc(OC)c(Cc2ccccc2)c1CCCC
InChIInChI=1S/C22H30O/c1-4-6-13-19-15-16-22(23-3)21(20(19)14-7-5-2)17-18-11-9-8-10-12-18/h8-12,15-16H,4-7,13-14,17H2,1-3H3
InChIKeyQGIQMNDESPRJTB-UHFFFAOYSA-N
MW310.48 g/mol
LogP5.97
Rot. Bonds9

About 3-benzyl-1,2-dibutyl-4-methoxybenzene

3-benzyl-1,2-dibutyl-4-methoxybenzene (PubChem CID 70537049) has the molecular formula C22H30O and a molecular weight of 310.48 g/mol. Its IUPAC name is 3-benzyl-1,2-dibutyl-4-methoxybenzene.

Molecular Properties

Compound Name3-benzyl-1,2-dibutyl-4-methoxybenzene
PubChem CID70537049
Molecular FormulaC22H30O
Molecular Weight310.48 g/mol
Exact Mass310.23
IUPAC Name3-benzyl-1,2-dibutyl-4-methoxybenzene
SMILESCCCCc1ccc(OC)c(Cc2ccccc2)c1CCCC
InChIInChI=1S/C22H30O/c1-4-6-13-19-15-16-22(23-3)21(20(19)14-7-5-2)17-18-11-9-8-10-12-18/h8-12,15-16H,4-7,13-14,17H2,1-3H3
InChIKeyQGIQMNDESPRJTB-UHFFFAOYSA-N
XLogP5.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-dibutyl-2,4-dimethoxybenzene
CID 162495747
4-(2-benzyl-3-methoxyphenyl)butanoic acid
CID 22324958
1,2,3,4-tetrabutylbenzene
CID 11220391
1-methoxy-2,3-bis(3-phenylpropyl)benzene
CID 57054570
2-benzyl-1-methoxy-3-(2-phenylethyl)benzene
CID 173327548
2-butyl-1,3-dimethoxybenzene
CID 524840
tris(2,3,4-tributylphenyl) borate
CID 68718164
1-benzyl-2,3-dibutylbenzene;phenol
CID 174805048
1-benzyl-2-bromo-3,4-dimethoxybenzene
CID 10733510
1,5-dibenzyl-2,4-dimethoxybenzene
CID 134865682
1,2,3-tributyl-4-(2-phenylethynyl)benzene
CID 151511337
2-butyl-1-methoxy-3,4-dimethylbenzene
CID 150631165

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1,2-dibutyl-4-methoxybenzene?
The IUPAC name of 3-benzyl-1,2-dibutyl-4-methoxybenzene (CID 70537049) is 3-benzyl-1,2-dibutyl-4-methoxybenzene.
What is the SMILES notation for 3-benzyl-1,2-dibutyl-4-methoxybenzene?
The canonical SMILES for 3-benzyl-1,2-dibutyl-4-methoxybenzene is CCCCc1ccc(OC)c(Cc2ccccc2)c1CCCC.
What is the InChIKey of 3-benzyl-1,2-dibutyl-4-methoxybenzene?
The InChIKey is QGIQMNDESPRJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O/c1-4-6-13-19-15-16-22(23-3)21(20(19)14-7-5-2)17-18-11-9-8-10-12-18/h8-12,15-16H,4-7,13-14,17H2,1-3H3.
What are the key properties of 3-benzyl-1,2-dibutyl-4-methoxybenzene?
3-benzyl-1,2-dibutyl-4-methoxybenzene has a molecular weight of 310.48 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,2-dibutyl-4-methoxybenzene is sourced from PubChem (CID 70537049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).