2-[11-[4-(4-phenylphenyl)phenyl]undecoxy]oxane

C34H44O2 — CID 86055226

IUPAC2-[11-[4-(4-phenylphenyl)phenyl]undecoxy]oxane
SMILESc1ccc(-c2ccc(-c3ccc(CCCCCCCCCCCOC4CCCCO4)cc3)cc2)cc1
InChIInChI=1S/C34H44O2/c1(3-5-7-13-27-35-34-18-12-14-28-36-34)2-4-6-9-15-29-19-21-31(22-20-29)33-25-23-32(24-26-33)30-16-10-8-11-17-30/h8,10-11,16-17,19-26,34H,1-7,9,12-15,18,27-28H2
InChIKeyFMRZOPWTYUHSPU-UHFFFAOYSA-N
MW484.72 g/mol
LogP9.62
Rot. Bonds15

About 2-[11-[4-(4-phenylphenyl)phenyl]undecoxy]oxane

2-[11-[4-(4-phenylphenyl)phenyl]undecoxy]oxane (PubChem CID 86055226) has the molecular formula C34H44O2 and a molecular weight of 484.72 g/mol. Its IUPAC name is 2-[11-[4-(4-phenylphenyl)phenyl]undecoxy]oxane.

Molecular Properties

Compound Name2-[11-[4-(4-phenylphenyl)phenyl]undecoxy]oxane
PubChem CID86055226
Molecular FormulaC34H44O2
Molecular Weight484.72 g/mol
Exact Mass484.33
IUPAC Name2-[11-[4-(4-phenylphenyl)phenyl]undecoxy]oxane
SMILESc1ccc(-c2ccc(-c3ccc(CCCCCCCCCCCOC4CCCCO4)cc3)cc2)cc1
InChIInChI=1S/C34H44O2/c1(3-5-7-13-27-35-34-18-12-14-28-36-34)2-4-6-9-15-29-19-21-31(22-20-29)33-25-23-32(24-26-33)30-16-10-8-11-17-30/h8,10-11,16-17,19-26,34H,1-7,9,12-15,18,27-28H2
InChIKeyFMRZOPWTYUHSPU-UHFFFAOYSA-N
XLogP9.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 59.62
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

4-[6-[(2R)-oxan-2-yl]oxyhexyl]pyridine
CID 129363635
4-[6-[(2S)-oxan-2-yl]oxyhexyl]pyridine
CID 129363636
2-[5-(7-phenyl-5,6-dihydronaphthalen-2-yl)pentoxy]oxane
CID 155222318
2-[3-[4-(trifluoromethyl)phenyl]propoxy]oxane
CID 118808170
2-[2-[3-(4-phenylbutoxymethyl)phenyl]ethoxy]oxane
CID 69438064
7-(oxan-2-yloxy)-1-phenylheptan-3-one
CID 14472634
2-[5-(furan-2-yl)pentoxy]oxane
CID 102163402
2-(10-thiophen-2-yldecoxy)oxane
CID 71403514
8-(oxan-2-yloxy)octyl benzoate
CID 11551737
tert-butyl-dimethyl-[4-[3-(oxan-2-yloxy)propyl]phenoxy]silane
CID 11473578
4-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]butan-1-amine
CID 67378314
[4-[2-[(2S)-oxan-2-yl]oxyethyl]phenyl]methanol
CID 129389896

Frequently Asked Questions

What is the IUPAC name of 2-[11-[4-(4-phenylphenyl)phenyl]undecoxy]oxane?
The IUPAC name of 2-[11-[4-(4-phenylphenyl)phenyl]undecoxy]oxane (CID 86055226) is 2-[11-[4-(4-phenylphenyl)phenyl]undecoxy]oxane.
What is the SMILES notation for 2-[11-[4-(4-phenylphenyl)phenyl]undecoxy]oxane?
The canonical SMILES for 2-[11-[4-(4-phenylphenyl)phenyl]undecoxy]oxane is c1ccc(-c2ccc(-c3ccc(CCCCCCCCCCCOC4CCCCO4)cc3)cc2)cc1.
What is the InChIKey of 2-[11-[4-(4-phenylphenyl)phenyl]undecoxy]oxane?
The InChIKey is FMRZOPWTYUHSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44O2/c1(3-5-7-13-27-35-34-18-12-14-28-36-34)2-4-6-9-15-29-19-21-31(22-20-29)33-25-23-32(24-26-33)30-16-10-8-11-17-30/h8,10-11,16-17,19-26,34H,1-7,9,12-15,18,27-28H2.
What are the key properties of 2-[11-[4-(4-phenylphenyl)phenyl]undecoxy]oxane?
2-[11-[4-(4-phenylphenyl)phenyl]undecoxy]oxane has a molecular weight of 484.72 g/mol, XLogP of 9.62, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-[4-(4-phenylphenyl)phenyl]undecoxy]oxane is sourced from PubChem (CID 86055226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).