1-methoxy-4-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethylsulfanyl]benzene

C26H38O3S — CID 123660438

IUPAC1-methoxy-4-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethylsulfanyl]benzene
SMILESCCC(C)C(CC(C)(C)C)c1ccc(OC(C)OCSc2ccc(OC)cc2)cc1
InChIInChI=1S/C26H38O3S/c1-8-19(2)25(17-26(4,5)6)21-9-11-23(12-10-21)29-20(3)28-18-30-24-15-13-22(27-7)14-16-24/h9-16,19-20,25H,8,17-18H2,1-7H3
InChIKeyJUHYIEFABYUPTA-UHFFFAOYSA-N
MW430.65 g/mol
LogP7.75
Rot. Bonds11

About 1-methoxy-4-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethylsulfanyl]benzene

1-methoxy-4-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethylsulfanyl]benzene (PubChem CID 123660438) has the molecular formula C26H38O3S and a molecular weight of 430.65 g/mol. Its IUPAC name is 1-methoxy-4-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethylsulfanyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethylsulfanyl]benzene
PubChem CID123660438
Molecular FormulaC26H38O3S
Molecular Weight430.65 g/mol
Exact Mass430.25
IUPAC Name1-methoxy-4-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethylsulfanyl]benzene
SMILESCCC(C)C(CC(C)(C)C)c1ccc(OC(C)OCSc2ccc(OC)cc2)cc1
InChIInChI=1S/C26H38O3S/c1-8-19(2)25(17-26(4,5)6)21-9-11-23(12-10-21)29-20(3)28-18-30-24-15-13-22(27-7)14-16-24/h9-16,19-20,25H,8,17-18H2,1-7H3
InChIKeyJUHYIEFABYUPTA-UHFFFAOYSA-N
XLogP7.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.65
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethyl]adamantane
CID 123311126
1-(2,5-dimethylheptan-4-yl)-4-(1-ethoxyethoxy)benzene
CID 123503822
1-propan-2-yloxy-4-(2,5,5-trimethylhexan-3-yl)benzene
CID 123364737
1-methoxy-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 67966968
1-butan-2-yl-4-[1-[2-(4-methoxyphenyl)ethoxy]ethoxy]benzene
CID 58079015
1-methoxy-4-(3-methylpentan-2-yl)benzene
CID 138976766
1-(5,5-dimethylhexan-3-yl)-4-(1-phenylsulfanyloxyethoxy)benzene
CID 123815302
1-methoxy-4-[2-[1-[4-(3-methylbutan-2-yl)phenoxy]ethoxy]ethoxy]benzene
CID 91223040
1-(1-chloro-3,3-dimethylbutyl)-4-methoxybenzene
CID 63429185
1-(3,3-dimethylpentan-2-yl)-4-methoxybenzene
CID 173309676
4-(3,6,6-trimethyloctan-4-yl)phenol
CID 123661034
1-(4-methoxyphenyl)-N,N,3,3-tetramethylbutan-1-amine
CID 58442303

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethylsulfanyl]benzene?
The IUPAC name of 1-methoxy-4-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethylsulfanyl]benzene (CID 123660438) is 1-methoxy-4-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethylsulfanyl]benzene.
What is the SMILES notation for 1-methoxy-4-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethylsulfanyl]benzene?
The canonical SMILES for 1-methoxy-4-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethylsulfanyl]benzene is CCC(C)C(CC(C)(C)C)c1ccc(OC(C)OCSc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-methoxy-4-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethylsulfanyl]benzene?
The InChIKey is JUHYIEFABYUPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O3S/c1-8-19(2)25(17-26(4,5)6)21-9-11-23(12-10-21)29-20(3)28-18-30-24-15-13-22(27-7)14-16-24/h9-16,19-20,25H,8,17-18H2,1-7H3.
What are the key properties of 1-methoxy-4-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethylsulfanyl]benzene?
1-methoxy-4-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethylsulfanyl]benzene has a molecular weight of 430.65 g/mol, XLogP of 7.75, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[1-[4-(2,2,5-trimethylheptan-4-yl)phenoxy]ethoxymethylsulfanyl]benzene is sourced from PubChem (CID 123660438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).