2-[4-[4-[6-(oxan-2-yloxy)heptyl]phenyl]phenoxy]oxane

C29H40O4 — CID 139657325

IUPAC2-[4-[4-[6-(oxan-2-yloxy)heptyl]phenyl]phenoxy]oxane
SMILESCC(CCCCCc1ccc(-c2ccc(OC3CCCCO3)cc2)cc1)OC1CCCCO1
InChIInChI=1S/C29H40O4/c1-23(32-28-11-5-7-21-30-28)9-3-2-4-10-24-13-15-25(16-14-24)26-17-19-27(20-18-26)33-29-12-6-8-22-31-29/h13-20,23,28-29H,2-12,21-22H2,1H3
InChIKeyYECXOLIXWFLVRD-UHFFFAOYSA-N
MW452.64 g/mol
LogP7.29
Rot. Bonds11

About 2-[4-[4-[6-(oxan-2-yloxy)heptyl]phenyl]phenoxy]oxane

2-[4-[4-[6-(oxan-2-yloxy)heptyl]phenyl]phenoxy]oxane (PubChem CID 139657325) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is 2-[4-[4-[6-(oxan-2-yloxy)heptyl]phenyl]phenoxy]oxane.

Molecular Properties

Compound Name2-[4-[4-[6-(oxan-2-yloxy)heptyl]phenyl]phenoxy]oxane
PubChem CID139657325
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Name2-[4-[4-[6-(oxan-2-yloxy)heptyl]phenyl]phenoxy]oxane
SMILESCC(CCCCCc1ccc(-c2ccc(OC3CCCCO3)cc2)cc1)OC1CCCCO1
InChIInChI=1S/C29H40O4/c1-23(32-28-11-5-7-21-30-28)9-3-2-4-10-24-13-15-25(16-14-24)26-17-19-27(20-18-26)33-29-12-6-8-22-31-29/h13-20,23,28-29H,2-12,21-22H2,1H3
InChIKeyYECXOLIXWFLVRD-UHFFFAOYSA-N
XLogP7.29
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 57.29
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-[5-(oxan-2-yloxy)hexyl]phenyl]phenoxy]oxane
CID 139657653
5-[7-(oxan-2-yloxy)octyl]-2-[4-(oxan-2-yloxy)phenyl]pyrimidine
CID 139657254
8-[4-[4-(oxan-2-yloxy)phenyl]phenyl]octan-2-yl benzoate
CID 139657287
2-[4-(oxan-2-yloxy)pentyl]-5-[4-(oxan-2-yloxy)phenyl]pyrimidine
CID 139657439
2-[4-[4-[4-(2-ethoxyethoxy)butyl]phenyl]phenoxy]oxane
CID 139657244
5-octoxy-2-[4-[4-(oxan-2-yloxy)pentyl]phenyl]pyrimidine
CID 139657569
[4-(oxan-2-yloxy)phenyl]methanethiol
CID 11264585
2-[(2S)-6-iodohexan-2-yl]oxyoxane
CID 11659617
(2R)-2-(4-phenylphenoxy)oxane
CID 95989396
2-[11-[4-(4-phenylphenyl)phenyl]undecoxy]oxane
CID 86055226
2-[(2S)-5-chloropentan-2-yl]oxyoxane
CID 10750818
N-methyl-1-[4-(oxan-2-yloxy)phenyl]methanamine
CID 171418961

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-(oxan-2-yloxy)heptyl]phenyl]phenoxy]oxane?
The IUPAC name of 2-[4-[4-[6-(oxan-2-yloxy)heptyl]phenyl]phenoxy]oxane (CID 139657325) is 2-[4-[4-[6-(oxan-2-yloxy)heptyl]phenyl]phenoxy]oxane.
What is the SMILES notation for 2-[4-[4-[6-(oxan-2-yloxy)heptyl]phenyl]phenoxy]oxane?
The canonical SMILES for 2-[4-[4-[6-(oxan-2-yloxy)heptyl]phenyl]phenoxy]oxane is CC(CCCCCc1ccc(-c2ccc(OC3CCCCO3)cc2)cc1)OC1CCCCO1.
What is the InChIKey of 2-[4-[4-[6-(oxan-2-yloxy)heptyl]phenyl]phenoxy]oxane?
The InChIKey is YECXOLIXWFLVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O4/c1-23(32-28-11-5-7-21-30-28)9-3-2-4-10-24-13-15-25(16-14-24)26-17-19-27(20-18-26)33-29-12-6-8-22-31-29/h13-20,23,28-29H,2-12,21-22H2,1H3.
What are the key properties of 2-[4-[4-[6-(oxan-2-yloxy)heptyl]phenyl]phenoxy]oxane?
2-[4-[4-[6-(oxan-2-yloxy)heptyl]phenyl]phenoxy]oxane has a molecular weight of 452.64 g/mol, XLogP of 7.29, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-(oxan-2-yloxy)heptyl]phenyl]phenoxy]oxane is sourced from PubChem (CID 139657325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).