[4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate

C37H48O6 — CID 101003152

IUPAC[4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(C)C(=O)OCC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C37H48O6/c1-5-7-8-9-10-11-12-13-26-40-33-20-18-32(19-21-33)37(39)43-35-24-16-31(17-25-35)30-14-22-34(23-15-30)42-29(4)36(38)41-27-28(3)6-2/h14-25,28-29H,5-13,26-27H2,1-4H3
InChIKeyXCXYQOLHABILBM-UHFFFAOYSA-N
MW588.79 g/mol
LogP9.45
Rot. Bonds19

About [4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate

[4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate (PubChem CID 101003152) has the molecular formula C37H48O6 and a molecular weight of 588.79 g/mol. Its IUPAC name is [4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate.

Molecular Properties

Compound Name[4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate
PubChem CID101003152
Molecular FormulaC37H48O6
Molecular Weight588.79 g/mol
Exact Mass588.35
IUPAC Name[4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(C)C(=O)OCC(C)CC)cc3)cc2)cc1
InChIInChI=1S/C37H48O6/c1-5-7-8-9-10-11-12-13-26-40-33-20-18-32(19-21-33)37(39)43-35-24-16-31(17-25-35)30-14-22-34(23-15-30)42-29(4)36(38)41-27-28(3)6-2/h14-25,28-29H,5-13,26-27H2,1-4H3
InChIKeyXCXYQOLHABILBM-UHFFFAOYSA-N
XLogP9.45
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.79
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-octoxyphenyl) 4-[4-(1-hexoxy-1-oxopropan-2-yl)oxyphenyl]benzoate
CID 14419460
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[4-[1-[1-[1-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-pentoxyphenyl)benzoate
CID 102071880
[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]phenyl] 4-(4-octoxyphenyl)benzoate
CID 19863196
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
[4-[4-(4-methylhexoxy)phenyl]phenyl] 4-[(2R)-octan-2-yl]oxybenzoate
CID 67858794
(2R)-2-[4-[4-(4-octoxyphenyl)benzoyl]oxyphenoxy]propanoate
CID 18637919
[4-[4-(1-heptan-4-yloxy-1-oxopropan-2-yl)oxyphenyl]phenyl] 4-decoxybenzoate
CID 102214569
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
[4-(4-pentoxyphenyl)phenyl] 4-(3-methylpentoxy)benzoate
CID 20805392

Frequently Asked Questions

What is the IUPAC name of [4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate?
The IUPAC name of [4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate (CID 101003152) is [4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate.
What is the SMILES notation for [4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate?
The canonical SMILES for [4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(C)C(=O)OCC(C)CC)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate?
The InChIKey is XCXYQOLHABILBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48O6/c1-5-7-8-9-10-11-12-13-26-40-33-20-18-32(19-21-33)37(39)43-35-24-16-31(17-25-35)30-14-22-34(23-15-30)42-29(4)36(38)41-27-28(3)6-2/h14-25,28-29H,5-13,26-27H2,1-4H3.
What are the key properties of [4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate?
[4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate has a molecular weight of 588.79 g/mol, XLogP of 9.45, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[1-(2-methylbutoxy)-1-oxopropan-2-yl]oxyphenyl]phenyl] 4-decoxybenzoate is sourced from PubChem (CID 101003152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).