[4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyphenyl] 4-ethoxybenzoate

C26H26O6 — CID 170254641

IUPAC[4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyphenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C26H26O6/c1-5-29-20-10-6-18(7-11-20)24(27)30-21-14-16-22(17-15-21)31-25(28)19-8-12-23(13-9-19)32-26(2,3)4/h6-17H,5H2,1-4H3
InChIKeyBZFNHKSOMDOMSU-UHFFFAOYSA-N
MW434.49 g/mol
LogP5.70
Rot. Bonds7

About [4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyphenyl] 4-ethoxybenzoate

[4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyphenyl] 4-ethoxybenzoate (PubChem CID 170254641) has the molecular formula C26H26O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is [4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyphenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyphenyl] 4-ethoxybenzoate
PubChem CID170254641
Molecular FormulaC26H26O6
Molecular Weight434.49 g/mol
Exact Mass434.17
IUPAC Name[4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyphenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C26H26O6/c1-5-29-20-10-6-18(7-11-20)24(27)30-21-14-16-22(17-15-21)31-25(28)19-8-12-23(13-9-19)32-26(2,3)4/h6-17H,5H2,1-4H3
InChIKeyBZFNHKSOMDOMSU-UHFFFAOYSA-N
XLogP5.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) 4-ethoxybenzoate
CID 23011327
(4-ethoxyphenyl) 4-carboxyoxybenzoate
CID 68508169
(4-propan-2-yloxycarbonylphenyl) 4-ethoxybenzoate
CID 17160880
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-ethoxybenzoate
CID 58003994
(4-ethoxyphenyl) 4-methoxycarbonyloxybenzoate
CID 14534505
[4-[3-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-ethoxybenzoate
CID 143295267
ethene;1-ethoxy-4-[(2-methylpropan-2-yl)oxy]benzene
CID 174706040
[4-[2-[2-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyethoxy]ethoxycarbonyl]phenyl] 4-ethoxybenzoate
CID 101052638
[4-[(E)-hydroxyiminomethyl]phenyl] 4-ethoxybenzoate
CID 177398517
(4-ethoxyphenyl) 4-(2-methylbutyl)benzoate
CID 91726746
(2-ethoxyphenyl) 4-ethoxybenzoate
CID 176892652
[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3529372

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyphenyl] 4-ethoxybenzoate?
The IUPAC name of [4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyphenyl] 4-ethoxybenzoate (CID 170254641) is [4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyphenyl] 4-ethoxybenzoate.
What is the SMILES notation for [4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyphenyl] 4-ethoxybenzoate?
The canonical SMILES for [4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyphenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyphenyl] 4-ethoxybenzoate?
The InChIKey is BZFNHKSOMDOMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O6/c1-5-29-20-10-6-18(7-11-20)24(27)30-21-14-16-22(17-15-21)31-25(28)19-8-12-23(13-9-19)32-26(2,3)4/h6-17H,5H2,1-4H3.
What are the key properties of [4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyphenyl] 4-ethoxybenzoate?
[4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyphenyl] 4-ethoxybenzoate has a molecular weight of 434.49 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyphenyl] 4-ethoxybenzoate is sourced from PubChem (CID 170254641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).