[4-[2-[2-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyethoxy]ethoxycarbonyl]phenyl] 4-ethoxybenzoate

C36H34O11 — CID 101052638

IUPAC[4-[2-[2-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyethoxy]ethoxycarbonyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C(=O)OCCOCCOC(=O)c3ccc(OC(=O)c4ccc(OCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H34O11/c1-3-42-29-13-5-27(6-14-29)35(39)46-31-17-9-25(10-18-31)33(37)44-23-21-41-22-24-45-34(38)26-11-19-32(20-12-26)47-36(40)28-7-15-30(16-8-28)43-4-2/h5-20H,3-4,21-24H2,1-2H3
InChIKeyHFUNTNWITACYTJ-UHFFFAOYSA-N
MW642.66 g/mol
LogP5.95
Rot. Bonds16

About [4-[2-[2-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyethoxy]ethoxycarbonyl]phenyl] 4-ethoxybenzoate

[4-[2-[2-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyethoxy]ethoxycarbonyl]phenyl] 4-ethoxybenzoate (PubChem CID 101052638) has the molecular formula C36H34O11 and a molecular weight of 642.66 g/mol. Its IUPAC name is [4-[2-[2-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyethoxy]ethoxycarbonyl]phenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[4-[2-[2-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyethoxy]ethoxycarbonyl]phenyl] 4-ethoxybenzoate
PubChem CID101052638
Molecular FormulaC36H34O11
Molecular Weight642.66 g/mol
Exact Mass642.21
IUPAC Name[4-[2-[2-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyethoxy]ethoxycarbonyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C(=O)OCCOCCOC(=O)c3ccc(OC(=O)c4ccc(OCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H34O11/c1-3-42-29-13-5-27(6-14-29)35(39)46-31-17-9-25(10-18-31)33(37)44-23-21-41-22-24-45-34(38)26-11-19-32(20-12-26)47-36(40)28-7-15-30(16-8-28)43-4-2/h5-20H,3-4,21-24H2,1-2H3
InChIKeyHFUNTNWITACYTJ-UHFFFAOYSA-N
XLogP5.95
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.66
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-methoxyphenyl) 4-ethoxybenzoate
CID 23011327
(4-ethoxyphenyl) 4-carboxyoxybenzoate
CID 68508169
[4-(2-ethoxyethoxycarbonyl)phenyl] 4-phenylbenzoate
CID 17160391
2-propan-2-yloxyethyl 4-ethoxybenzoate
CID 78790018
[4-(3-phenylpropoxycarbonyl)phenyl] 4-(2-ethoxyethoxy)benzoate
CID 17138048
[4-[3-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-ethoxybenzoate
CID 143295267
(4-propan-2-yloxycarbonylphenyl) 4-ethoxybenzoate
CID 17160880
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-ethoxybenzoate
CID 58003994
(4-ethoxyphenyl) 4-methoxycarbonyloxybenzoate
CID 14534505
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201
[4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxyphenyl] 4-ethoxybenzoate
CID 170254641

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyethoxy]ethoxycarbonyl]phenyl] 4-ethoxybenzoate?
The IUPAC name of [4-[2-[2-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyethoxy]ethoxycarbonyl]phenyl] 4-ethoxybenzoate (CID 101052638) is [4-[2-[2-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyethoxy]ethoxycarbonyl]phenyl] 4-ethoxybenzoate.
What is the SMILES notation for [4-[2-[2-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyethoxy]ethoxycarbonyl]phenyl] 4-ethoxybenzoate?
The canonical SMILES for [4-[2-[2-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyethoxy]ethoxycarbonyl]phenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(C(=O)OCCOCCOC(=O)c3ccc(OC(=O)c4ccc(OCC)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[2-[2-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyethoxy]ethoxycarbonyl]phenyl] 4-ethoxybenzoate?
The InChIKey is HFUNTNWITACYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34O11/c1-3-42-29-13-5-27(6-14-29)35(39)46-31-17-9-25(10-18-31)33(37)44-23-21-41-22-24-45-34(38)26-11-19-32(20-12-26)47-36(40)28-7-15-30(16-8-28)43-4-2/h5-20H,3-4,21-24H2,1-2H3.
What are the key properties of [4-[2-[2-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyethoxy]ethoxycarbonyl]phenyl] 4-ethoxybenzoate?
[4-[2-[2-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyethoxy]ethoxycarbonyl]phenyl] 4-ethoxybenzoate has a molecular weight of 642.66 g/mol, XLogP of 5.95, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyethoxy]ethoxycarbonyl]phenyl] 4-ethoxybenzoate is sourced from PubChem (CID 101052638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).