2-[2-[3-(4-phenylbutoxymethyl)phenyl]ethoxy]oxane

C24H32O3 — CID 69438064

IUPAC2-[2-[3-(4-phenylbutoxymethyl)phenyl]ethoxy]oxane
SMILESc1ccc(CCCCOCc2cccc(CCOC3CCCCO3)c2)cc1
InChIInChI=1S/C24H32O3/c1-2-9-21(10-3-1)11-4-6-16-25-20-23-13-8-12-22(19-23)15-18-27-24-14-5-7-17-26-24/h1-3,8-10,12-13,19,24H,4-7,11,14-18,20H2
InChIKeyNIKVOVACUCPPMJ-UHFFFAOYSA-N
MW368.52 g/mol
LogP5.31
Rot. Bonds11

About 2-[2-[3-(4-phenylbutoxymethyl)phenyl]ethoxy]oxane

2-[2-[3-(4-phenylbutoxymethyl)phenyl]ethoxy]oxane (PubChem CID 69438064) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is 2-[2-[3-(4-phenylbutoxymethyl)phenyl]ethoxy]oxane.

Molecular Properties

Compound Name2-[2-[3-(4-phenylbutoxymethyl)phenyl]ethoxy]oxane
PubChem CID69438064
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name2-[2-[3-(4-phenylbutoxymethyl)phenyl]ethoxy]oxane
SMILESc1ccc(CCCCOCc2cccc(CCOC3CCCCO3)c2)cc1
InChIInChI=1S/C24H32O3/c1-2-9-21(10-3-1)11-4-6-16-25-20-23-13-8-12-22(19-23)15-18-27-24-14-5-7-17-26-24/h1-3,8-10,12-13,19,24H,4-7,11,14-18,20H2
InChIKeyNIKVOVACUCPPMJ-UHFFFAOYSA-N
XLogP5.31
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]oxane
CID 165126969
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxane
CID 162640826
2-[11-[4-(4-phenylphenyl)phenyl]undecoxy]oxane
CID 86055226
2-[(3S)-3-methyl-8-phenylmethoxyoctoxy]oxane
CID 11977298
CID 71106654
CID 71106654
1-[3-[2-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]ethanone
CID 122582585
2-[[3-[[2-[[2-[(2-benzylphenyl)methyl]phenyl]methyl]phenyl]methyl]phenyl]methoxy]oxane
CID 10392867
[4-[2-[(2S)-oxan-2-yl]oxyethyl]phenyl]methanol
CID 129389896
7-(oxan-2-yloxy)-1-phenylheptan-3-one
CID 14472634
5-[(2R)-oxan-2-yl]oxy-1-phenylmethoxypentan-2-ol
CID 67866640
4-[6-[(2R)-oxan-2-yl]oxyhexyl]pyridine
CID 129363635
4-[6-[(2S)-oxan-2-yl]oxyhexyl]pyridine
CID 129363636

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-phenylbutoxymethyl)phenyl]ethoxy]oxane?
The IUPAC name of 2-[2-[3-(4-phenylbutoxymethyl)phenyl]ethoxy]oxane (CID 69438064) is 2-[2-[3-(4-phenylbutoxymethyl)phenyl]ethoxy]oxane.
What is the SMILES notation for 2-[2-[3-(4-phenylbutoxymethyl)phenyl]ethoxy]oxane?
The canonical SMILES for 2-[2-[3-(4-phenylbutoxymethyl)phenyl]ethoxy]oxane is c1ccc(CCCCOCc2cccc(CCOC3CCCCO3)c2)cc1.
What is the InChIKey of 2-[2-[3-(4-phenylbutoxymethyl)phenyl]ethoxy]oxane?
The InChIKey is NIKVOVACUCPPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O3/c1-2-9-21(10-3-1)11-4-6-16-25-20-23-13-8-12-22(19-23)15-18-27-24-14-5-7-17-26-24/h1-3,8-10,12-13,19,24H,4-7,11,14-18,20H2.
What are the key properties of 2-[2-[3-(4-phenylbutoxymethyl)phenyl]ethoxy]oxane?
2-[2-[3-(4-phenylbutoxymethyl)phenyl]ethoxy]oxane has a molecular weight of 368.52 g/mol, XLogP of 5.31, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-phenylbutoxymethyl)phenyl]ethoxy]oxane is sourced from PubChem (CID 69438064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).