ethane;oxan-2-yl 4-[2-(4-butan-2-ylphenoxy)propan-2-yl]benzoate

C27H38O4 — CID 142103191

IUPACethane;oxan-2-yl 4-[2-(4-butan-2-ylphenoxy)propan-2-yl]benzoate
SMILESCC.CCC(C)c1ccc(OC(C)(C)c2ccc(C(=O)OC3CCCCO3)cc2)cc1
InChIInChI=1S/C25H32O4.C2H6/c1-5-18(2)19-11-15-22(16-12-19)29-25(3,4)21-13-9-20(10-14-21)24(26)28-23-8-6-7-17-27-23;1-2/h9-16,18,23H,5-8,17H2,1-4H3;1-2H3
InChIKeyASBKGIQIZVXCGA-UHFFFAOYSA-N
MW426.60 g/mol
LogP7.22
Rot. Bonds7

About ethane;oxan-2-yl 4-[2-(4-butan-2-ylphenoxy)propan-2-yl]benzoate

ethane;oxan-2-yl 4-[2-(4-butan-2-ylphenoxy)propan-2-yl]benzoate (PubChem CID 142103191) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is ethane;oxan-2-yl 4-[2-(4-butan-2-ylphenoxy)propan-2-yl]benzoate.

Molecular Properties

Compound Nameethane;oxan-2-yl 4-[2-(4-butan-2-ylphenoxy)propan-2-yl]benzoate
PubChem CID142103191
Molecular FormulaC27H38O4
Molecular Weight426.60 g/mol
Exact Mass426.28
IUPAC Nameethane;oxan-2-yl 4-[2-(4-butan-2-ylphenoxy)propan-2-yl]benzoate
SMILESCC.CCC(C)c1ccc(OC(C)(C)c2ccc(C(=O)OC3CCCCO3)cc2)cc1
InChIInChI=1S/C25H32O4.C2H6/c1-5-18(2)19-11-15-22(16-12-19)29-25(3,4)21-13-9-20(10-14-21)24(26)28-23-8-6-7-17-27-23;1-2/h9-16,18,23H,5-8,17H2,1-4H3;1-2H3
InChIKeyASBKGIQIZVXCGA-UHFFFAOYSA-N
XLogP7.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-butan-2-ylphenol;2-(4-butan-2-ylphenoxy)oxane
CID 90796647
butan-2-ylbenzene;1-butan-2-yl-4-methoxybenzene;oxan-2-yl 2-methyl-2-[4-(2-methylbutanoylamino)phenoxy]propanoate
CID 160688923
2-cyclopentylpropan-2-yl 4-butan-2-ylbenzoate
CID 59409193
[(2R)-oxan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 98108373
tris(oxan-2-yl) benzene-1,3,5-tricarboxylate
CID 139603181
N-(4-butan-2-ylphenyl)-4-(trifluoromethoxy)benzamide
CID 3323954
amino 4-butan-2-ylbenzoate
CID 89484351
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
N-[(4-butan-2-ylphenyl)methyl]oxolane-2-carboxamide
CID 110780449
1-(4-butan-2-ylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 65154915
N'-[2-(4-butan-2-ylphenoxy)acetyl]cyclohexanecarbohydrazide
CID 2965045
(4-butan-2-ylphenyl)methyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate
CID 71073761

Frequently Asked Questions

What is the IUPAC name of ethane;oxan-2-yl 4-[2-(4-butan-2-ylphenoxy)propan-2-yl]benzoate?
The IUPAC name of ethane;oxan-2-yl 4-[2-(4-butan-2-ylphenoxy)propan-2-yl]benzoate (CID 142103191) is ethane;oxan-2-yl 4-[2-(4-butan-2-ylphenoxy)propan-2-yl]benzoate.
What is the SMILES notation for ethane;oxan-2-yl 4-[2-(4-butan-2-ylphenoxy)propan-2-yl]benzoate?
The canonical SMILES for ethane;oxan-2-yl 4-[2-(4-butan-2-ylphenoxy)propan-2-yl]benzoate is CC.CCC(C)c1ccc(OC(C)(C)c2ccc(C(=O)OC3CCCCO3)cc2)cc1.
What is the InChIKey of ethane;oxan-2-yl 4-[2-(4-butan-2-ylphenoxy)propan-2-yl]benzoate?
The InChIKey is ASBKGIQIZVXCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4.C2H6/c1-5-18(2)19-11-15-22(16-12-19)29-25(3,4)21-13-9-20(10-14-21)24(26)28-23-8-6-7-17-27-23;1-2/h9-16,18,23H,5-8,17H2,1-4H3;1-2H3.
What are the key properties of ethane;oxan-2-yl 4-[2-(4-butan-2-ylphenoxy)propan-2-yl]benzoate?
ethane;oxan-2-yl 4-[2-(4-butan-2-ylphenoxy)propan-2-yl]benzoate has a molecular weight of 426.60 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;oxan-2-yl 4-[2-(4-butan-2-ylphenoxy)propan-2-yl]benzoate is sourced from PubChem (CID 142103191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).