8-[4-[4-(oxan-2-yloxy)phenyl]phenyl]octan-2-yl benzoate

C32H38O4 — CID 139657287

IUPAC8-[4-[4-(oxan-2-yloxy)phenyl]phenyl]octan-2-yl benzoate
SMILESCC(CCCCCCc1ccc(-c2ccc(OC3CCCCO3)cc2)cc1)OC(=O)c1ccccc1
InChIInChI=1S/C32H38O4/c1-25(35-32(33)29-13-7-4-8-14-29)11-5-2-3-6-12-26-16-18-27(19-17-26)28-20-22-30(23-21-28)36-31-15-9-10-24-34-31/h4,7-8,13-14,16-23,25,31H,2-3,5-6,9-12,15,24H2,1H3
InChIKeyLVVHRRIIHIXENL-UHFFFAOYSA-N
MW486.65 g/mol
LogP8.00
Rot. Bonds12

About 8-[4-[4-(oxan-2-yloxy)phenyl]phenyl]octan-2-yl benzoate

8-[4-[4-(oxan-2-yloxy)phenyl]phenyl]octan-2-yl benzoate (PubChem CID 139657287) has the molecular formula C32H38O4 and a molecular weight of 486.65 g/mol. Its IUPAC name is 8-[4-[4-(oxan-2-yloxy)phenyl]phenyl]octan-2-yl benzoate.

Molecular Properties

Compound Name8-[4-[4-(oxan-2-yloxy)phenyl]phenyl]octan-2-yl benzoate
PubChem CID139657287
Molecular FormulaC32H38O4
Molecular Weight486.65 g/mol
Exact Mass486.28
IUPAC Name8-[4-[4-(oxan-2-yloxy)phenyl]phenyl]octan-2-yl benzoate
SMILESCC(CCCCCCc1ccc(-c2ccc(OC3CCCCO3)cc2)cc1)OC(=O)c1ccccc1
InChIInChI=1S/C32H38O4/c1-25(35-32(33)29-13-7-4-8-14-29)11-5-2-3-6-12-26-16-18-27(19-17-26)28-20-22-30(23-21-28)36-31-15-9-10-24-34-31/h4,7-8,13-14,16-23,25,31H,2-3,5-6,9-12,15,24H2,1H3
InChIKeyLVVHRRIIHIXENL-UHFFFAOYSA-N
XLogP8.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[6-(oxan-2-yloxy)heptyl]phenyl]phenoxy]oxane
CID 139657325
2-[4-[4-[5-(oxan-2-yloxy)hexyl]phenyl]phenoxy]oxane
CID 139657653
7-[4-(4-acetyloxyphenyl)phenyl]heptan-2-yl benzoate
CID 139657519
7-[4-(4-hydroxyphenyl)phenyl]heptan-2-yl benzoate
CID 139657190
6-(4-methoxyphenyl)hexan-2-yl benzoate
CID 175474709
5-[7-(oxan-2-yloxy)octyl]-2-[4-(oxan-2-yloxy)phenyl]pyrimidine
CID 139657254
2-[4-[4-[4-(2-ethoxyethoxy)butyl]phenyl]phenoxy]oxane
CID 139657244
(2R)-2-(4-phenylphenoxy)oxane
CID 95989396
2-[11-[4-(4-phenylphenyl)phenyl]undecoxy]oxane
CID 86055226
methyl-[3-[4-[4-(oxan-2-yloxy)benzoyl]phenyl]propyl]carbamic acid
CID 141293840
2-[4-(oxan-2-yloxy)pentyl]-5-[4-(oxan-2-yloxy)phenyl]pyrimidine
CID 139657439
2-[4-(1,2,2-triphenylethenyl)phenoxy]oxane
CID 11247479

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(oxan-2-yloxy)phenyl]phenyl]octan-2-yl benzoate?
The IUPAC name of 8-[4-[4-(oxan-2-yloxy)phenyl]phenyl]octan-2-yl benzoate (CID 139657287) is 8-[4-[4-(oxan-2-yloxy)phenyl]phenyl]octan-2-yl benzoate.
What is the SMILES notation for 8-[4-[4-(oxan-2-yloxy)phenyl]phenyl]octan-2-yl benzoate?
The canonical SMILES for 8-[4-[4-(oxan-2-yloxy)phenyl]phenyl]octan-2-yl benzoate is CC(CCCCCCc1ccc(-c2ccc(OC3CCCCO3)cc2)cc1)OC(=O)c1ccccc1.
What is the InChIKey of 8-[4-[4-(oxan-2-yloxy)phenyl]phenyl]octan-2-yl benzoate?
The InChIKey is LVVHRRIIHIXENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O4/c1-25(35-32(33)29-13-7-4-8-14-29)11-5-2-3-6-12-26-16-18-27(19-17-26)28-20-22-30(23-21-28)36-31-15-9-10-24-34-31/h4,7-8,13-14,16-23,25,31H,2-3,5-6,9-12,15,24H2,1H3.
What are the key properties of 8-[4-[4-(oxan-2-yloxy)phenyl]phenyl]octan-2-yl benzoate?
8-[4-[4-(oxan-2-yloxy)phenyl]phenyl]octan-2-yl benzoate has a molecular weight of 486.65 g/mol, XLogP of 8.00, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(oxan-2-yloxy)phenyl]phenyl]octan-2-yl benzoate is sourced from PubChem (CID 139657287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).