[4-[4-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-propanoyloxybutoxy)benzoate

C48H46O14 — CID 59197110

IUPAC[4-[4-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-propanoyloxybutoxy)benzoate
SMILESCCC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OC(=O)c5ccc(OCCCCOC(=O)CC)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C48H46O14/c1-3-43(49)57-31-7-5-29-55-37-17-9-33(10-18-37)45(51)59-39-21-13-35(14-22-39)47(53)61-41-25-27-42(28-26-41)62-48(54)36-15-23-40(24-16-36)60-46(52)34-11-19-38(20-12-34)56-30-6-8-32-58-44(50)4-2/h9-28H,3-8,29-32H2,1-2H3
InChIKeyMOFGQUAQZWBQPQ-UHFFFAOYSA-N
MW846.88 g/mol
LogP8.79
Rot. Bonds22

About [4-[4-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-propanoyloxybutoxy)benzoate

[4-[4-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-propanoyloxybutoxy)benzoate (PubChem CID 59197110) has the molecular formula C48H46O14 and a molecular weight of 846.88 g/mol. Its IUPAC name is [4-[4-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-propanoyloxybutoxy)benzoate.

Molecular Properties

Compound Name[4-[4-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-propanoyloxybutoxy)benzoate
PubChem CID59197110
Molecular FormulaC48H46O14
Molecular Weight846.88 g/mol
Exact Mass846.29
IUPAC Name[4-[4-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-propanoyloxybutoxy)benzoate
SMILESCCC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OC(=O)c5ccc(OCCCCOC(=O)CC)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C48H46O14/c1-3-43(49)57-31-7-5-29-55-37-17-9-33(10-18-37)45(51)59-39-21-13-35(14-22-39)47(53)61-41-25-27-42(28-26-41)62-48(54)36-15-23-40(24-16-36)60-46(52)34-11-19-38(20-12-34)56-30-6-8-32-58-44(50)4-2/h9-28H,3-8,29-32H2,1-2H3
InChIKeyMOFGQUAQZWBQPQ-UHFFFAOYSA-N
XLogP8.79
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.88
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [4-[4-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-propanoyloxybutoxy)benzoate with MolForge

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Related Compounds

[4-(6-propanoyloxyhexoxy)phenyl] 4-heptoxybenzoate
CID 143562432
methyl 4-(4-propanoyloxybutoxy)benzoate
CID 58898433
(4-heptoxyphenyl) 4-propanoyloxybenzoate
CID 101317520
[4-[(E)-C-ethyl-N-[(E)-1-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxyphenyl]propylideneamino]carbonimidoyl]phenyl] 4-ethylbenzoate
CID 144596314
(4-acetyloxyphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate
CID 59197112
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-propanoyloxybutoxy)benzoate?
The IUPAC name of [4-[4-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-propanoyloxybutoxy)benzoate (CID 59197110) is [4-[4-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-propanoyloxybutoxy)benzoate.
What is the SMILES notation for [4-[4-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-propanoyloxybutoxy)benzoate?
The canonical SMILES for [4-[4-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-propanoyloxybutoxy)benzoate is CCC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(=O)c4ccc(OC(=O)c5ccc(OCCCCOC(=O)CC)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-propanoyloxybutoxy)benzoate?
The InChIKey is MOFGQUAQZWBQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46O14/c1-3-43(49)57-31-7-5-29-55-37-17-9-33(10-18-37)45(51)59-39-21-13-35(14-22-39)47(53)61-41-25-27-42(28-26-41)62-48(54)36-15-23-40(24-16-36)60-46(52)34-11-19-38(20-12-34)56-30-6-8-32-58-44(50)4-2/h9-28H,3-8,29-32H2,1-2H3.
What are the key properties of [4-[4-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-propanoyloxybutoxy)benzoate?
[4-[4-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-propanoyloxybutoxy)benzoate has a molecular weight of 846.88 g/mol, XLogP of 8.79, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-propanoyloxybutoxy)benzoate is sourced from PubChem (CID 59197110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).