[4-[3-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-ethoxybenzoate

C38H30O10 — CID 143295267

IUPAC[4-[3-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(OC(=O)c5ccc(OCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C38H30O10/c1-3-43-29-16-8-25(9-17-29)35(39)45-31-20-12-27(13-21-31)37(41)47-33-6-5-7-34(24-33)48-38(42)28-14-22-32(23-15-28)46-36(40)26-10-18-30(19-11-26)44-4-2/h5-24H,3-4H2,1-2H3
InChIKeyJKWMRCGEAGLWPZ-UHFFFAOYSA-N
MW646.65 g/mol
LogP7.36
Rot. Bonds12

About [4-[3-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-ethoxybenzoate

[4-[3-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-ethoxybenzoate (PubChem CID 143295267) has the molecular formula C38H30O10 and a molecular weight of 646.65 g/mol. Its IUPAC name is [4-[3-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[4-[3-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-ethoxybenzoate
PubChem CID143295267
Molecular FormulaC38H30O10
Molecular Weight646.65 g/mol
Exact Mass646.18
IUPAC Name[4-[3-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(OC(=O)c5ccc(OCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C38H30O10/c1-3-43-29-16-8-25(9-17-29)35(39)45-31-20-12-27(13-21-31)37(41)47-33-6-5-7-34(24-33)48-38(42)28-14-22-32(23-15-28)46-36(40)26-10-18-30(19-11-26)44-4-2/h5-24H,3-4H2,1-2H3
InChIKeyJKWMRCGEAGLWPZ-UHFFFAOYSA-N
XLogP7.36
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.65
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
(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-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyphenyl] 4-ethoxybenzoate
CID 170254641
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534
(3-methoxycarbonylphenyl) 3-ethoxybenzoate
CID 4981603
[4-[2-[2-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyethoxy]ethoxycarbonyl]phenyl] 4-ethoxybenzoate
CID 101052638
(3-methylphenyl) 4-butoxybenzoate
CID 23011521

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-ethoxybenzoate?
The IUPAC name of [4-[3-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-ethoxybenzoate (CID 143295267) is [4-[3-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-ethoxybenzoate.
What is the SMILES notation for [4-[3-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-ethoxybenzoate?
The canonical SMILES for [4-[3-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(OC(=O)c4ccc(OC(=O)c5ccc(OCC)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of [4-[3-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-ethoxybenzoate?
The InChIKey is JKWMRCGEAGLWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30O10/c1-3-43-29-16-8-25(9-17-29)35(39)45-31-20-12-27(13-21-31)37(41)47-33-6-5-7-34(24-33)48-38(42)28-14-22-32(23-15-28)46-36(40)26-10-18-30(19-11-26)44-4-2/h5-24H,3-4H2,1-2H3.
What are the key properties of [4-[3-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-ethoxybenzoate?
[4-[3-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-ethoxybenzoate has a molecular weight of 646.65 g/mol, XLogP of 7.36, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-ethoxybenzoate is sourced from PubChem (CID 143295267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).