1-(3-methylpentan-3-yl)-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenoxy]phenyl]propan-2-yl]phenoxy]benzene

C39H48O2 — CID 143591790

IUPAC1-(3-methylpentan-3-yl)-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenoxy]phenyl]propan-2-yl]phenoxy]benzene
SMILESCCC(C)(CC)c1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C(C)(CC)CC)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H48O2/c1-9-38(7,10-2)31-17-25-35(26-18-31)40-33-21-13-29(14-22-33)37(5,6)30-15-23-34(24-16-30)41-36-27-19-32(20-28-36)39(8,11-3)12-4/h13-28H,9-12H2,1-8H3
InChIKeyVAADCSWFVHYTHX-UHFFFAOYSA-N
MW548.81 g/mol
LogP11.75
Rot. Bonds12

About 1-(3-methylpentan-3-yl)-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenoxy]phenyl]propan-2-yl]phenoxy]benzene

1-(3-methylpentan-3-yl)-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenoxy]phenyl]propan-2-yl]phenoxy]benzene (PubChem CID 143591790) has the molecular formula C39H48O2 and a molecular weight of 548.81 g/mol. Its IUPAC name is 1-(3-methylpentan-3-yl)-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenoxy]phenyl]propan-2-yl]phenoxy]benzene.

Molecular Properties

Compound Name1-(3-methylpentan-3-yl)-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenoxy]phenyl]propan-2-yl]phenoxy]benzene
PubChem CID143591790
Molecular FormulaC39H48O2
Molecular Weight548.81 g/mol
Exact Mass548.37
IUPAC Name1-(3-methylpentan-3-yl)-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenoxy]phenyl]propan-2-yl]phenoxy]benzene
SMILESCCC(C)(CC)c1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C(C)(CC)CC)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H48O2/c1-9-38(7,10-2)31-17-25-35(26-18-31)40-33-21-13-29(14-22-33)37(5,6)30-15-23-34(24-16-30)41-36-27-19-32(20-28-36)39(8,11-3)12-4/h13-28H,9-12H2,1-8H3
InChIKeyVAADCSWFVHYTHX-UHFFFAOYSA-N
XLogP11.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.81
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-4-[4-[2-[4-(3-methylpentan-3-yl)phenyl]propan-2-yl]phenoxy]benzene
CID 163745611
4-[4-(4-aminophenoxy)phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 69301255
4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenoxy]benzenethiol
CID 71047983
1-(1,1-dibromopropoxy)-4-[2-[4-(1,1-dibromopropoxy)phenyl]propan-2-yl]benzene
CID 67068398
1,3,5-tris[4-[4-[2-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phenoxy]benzene
CID 102304470
[4-[4-[4-[4-(3-methylpentan-3-yloxy)phenyl]phenoxy]benzoyl]phenyl]-[4-(3-methylpentan-3-yl)phenyl]methanone
CID 134502787
1-(2-methylbutan-2-yl)-4-phenoxybenzene
CID 67473143
4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline;4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline
CID 19763520
1-methoxy-4-[4-(2-phenylpropan-2-yl)phenoxy]benzene
CID 175430407
1-iodo-4-(3-methylpentan-3-yl)benzene
CID 170407993
4-(3-methylpentan-3-yl)benzenethiol
CID 129033225
1-ethyl-4-(3-methylpentan-3-yl)benzene
CID 154560765

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpentan-3-yl)-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenoxy]phenyl]propan-2-yl]phenoxy]benzene?
The IUPAC name of 1-(3-methylpentan-3-yl)-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenoxy]phenyl]propan-2-yl]phenoxy]benzene (CID 143591790) is 1-(3-methylpentan-3-yl)-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenoxy]phenyl]propan-2-yl]phenoxy]benzene.
What is the SMILES notation for 1-(3-methylpentan-3-yl)-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenoxy]phenyl]propan-2-yl]phenoxy]benzene?
The canonical SMILES for 1-(3-methylpentan-3-yl)-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenoxy]phenyl]propan-2-yl]phenoxy]benzene is CCC(C)(CC)c1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C(C)(CC)CC)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-(3-methylpentan-3-yl)-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenoxy]phenyl]propan-2-yl]phenoxy]benzene?
The InChIKey is VAADCSWFVHYTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48O2/c1-9-38(7,10-2)31-17-25-35(26-18-31)40-33-21-13-29(14-22-33)37(5,6)30-15-23-34(24-16-30)41-36-27-19-32(20-28-36)39(8,11-3)12-4/h13-28H,9-12H2,1-8H3.
What are the key properties of 1-(3-methylpentan-3-yl)-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenoxy]phenyl]propan-2-yl]phenoxy]benzene?
1-(3-methylpentan-3-yl)-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenoxy]phenyl]propan-2-yl]phenoxy]benzene has a molecular weight of 548.81 g/mol, XLogP of 11.75, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpentan-3-yl)-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenoxy]phenyl]propan-2-yl]phenoxy]benzene is sourced from PubChem (CID 143591790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).