1,2-dimethyl-3-[4-(3-methyl-4-pentylphenoxy)phenoxy]benzene

C26H30O2 — CID 167138417

IUPAC1,2-dimethyl-3-[4-(3-methyl-4-pentylphenoxy)phenoxy]benzene
SMILESCCCCCc1ccc(Oc2ccc(Oc3cccc(C)c3C)cc2)cc1C
InChIInChI=1S/C26H30O2/c1-5-6-7-10-22-12-13-25(18-20(22)3)27-23-14-16-24(17-15-23)28-26-11-8-9-19(2)21(26)4/h8-9,11-18H,5-7,10H2,1-4H3
InChIKeyDOAILEFMAFRMAJ-UHFFFAOYSA-N
MW374.52 g/mol
LogP7.93
Rot. Bonds8

About 1,2-dimethyl-3-[4-(3-methyl-4-pentylphenoxy)phenoxy]benzene

1,2-dimethyl-3-[4-(3-methyl-4-pentylphenoxy)phenoxy]benzene (PubChem CID 167138417) has the molecular formula C26H30O2 and a molecular weight of 374.52 g/mol. Its IUPAC name is 1,2-dimethyl-3-[4-(3-methyl-4-pentylphenoxy)phenoxy]benzene.

Molecular Properties

Compound Name1,2-dimethyl-3-[4-(3-methyl-4-pentylphenoxy)phenoxy]benzene
PubChem CID167138417
Molecular FormulaC26H30O2
Molecular Weight374.52 g/mol
Exact Mass374.22
IUPAC Name1,2-dimethyl-3-[4-(3-methyl-4-pentylphenoxy)phenoxy]benzene
SMILESCCCCCc1ccc(Oc2ccc(Oc3cccc(C)c3C)cc2)cc1C
InChIInChI=1S/C26H30O2/c1-5-6-7-10-22-12-13-25(18-20(22)3)27-23-14-16-24(17-15-23)28-26-11-8-9-19(2)21(26)4/h8-9,11-18H,5-7,10H2,1-4H3
InChIKeyDOAILEFMAFRMAJ-UHFFFAOYSA-N
XLogP7.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.52
LogP ≤ 57.93
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

N-[[4-(2,3-dimethylphenoxy)-2-methylphenyl]methyl]cyclopropanamine
CID 63551432
4-(2,3-dimethylphenoxy)-N,N-dimethylaniline
CID 59069197
4-fluoro-2-methyl-1-pentylbenzene
CID 57094925
1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene
CID 70140001
sodium;1,2-didodecyl-3-phenoxybenzene;hydride
CID 173221313
1-bromo-2-pentadecyl-4-phenoxybenzene
CID 59297150
1-pentadecyl-2-phenoxybenzene
CID 101290758
[4-(2,3-dimethylphenoxy)phenyl]methanol
CID 28946045
1,2-dimethyl-3-(2-propylphenoxy)benzene
CID 173291845
4-[4-(4-aminophenoxy)-3-butylphenoxy]aniline
CID 19025155
1-heptadecyl-2-(4-heptadecylphenoxy)benzene
CID 101292205
potassium 2-(4-sulfophenoxy)-6-undecylphenolate
CID 101295733

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[4-(3-methyl-4-pentylphenoxy)phenoxy]benzene?
The IUPAC name of 1,2-dimethyl-3-[4-(3-methyl-4-pentylphenoxy)phenoxy]benzene (CID 167138417) is 1,2-dimethyl-3-[4-(3-methyl-4-pentylphenoxy)phenoxy]benzene.
What is the SMILES notation for 1,2-dimethyl-3-[4-(3-methyl-4-pentylphenoxy)phenoxy]benzene?
The canonical SMILES for 1,2-dimethyl-3-[4-(3-methyl-4-pentylphenoxy)phenoxy]benzene is CCCCCc1ccc(Oc2ccc(Oc3cccc(C)c3C)cc2)cc1C.
What is the InChIKey of 1,2-dimethyl-3-[4-(3-methyl-4-pentylphenoxy)phenoxy]benzene?
The InChIKey is DOAILEFMAFRMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O2/c1-5-6-7-10-22-12-13-25(18-20(22)3)27-23-14-16-24(17-15-23)28-26-11-8-9-19(2)21(26)4/h8-9,11-18H,5-7,10H2,1-4H3.
What are the key properties of 1,2-dimethyl-3-[4-(3-methyl-4-pentylphenoxy)phenoxy]benzene?
1,2-dimethyl-3-[4-(3-methyl-4-pentylphenoxy)phenoxy]benzene has a molecular weight of 374.52 g/mol, XLogP of 7.93, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[4-(3-methyl-4-pentylphenoxy)phenoxy]benzene is sourced from PubChem (CID 167138417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).