[4-[2-[4-[4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoate

C52H54O14 — CID 88894149

IUPAC[4-[2-[4-[4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoate
SMILESCCCC(OCC1(C)CO1)Oc1ccc(C(=O)Oc2ccc(C(=O)OCC(OC(=O)c3ccc(OC(=O)c4ccc(OC(CCC)OCC5(C)CO5)cc4)cc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C52H54O14/c1-5-10-45(58-31-51(3)33-60-51)62-40-22-16-37(17-23-40)48(54)64-42-26-14-36(15-27-42)47(53)57-30-44(35-12-8-7-9-13-35)66-50(56)39-20-28-43(29-21-39)65-49(55)38-18-24-41(25-19-38)63-46(11-6-2)59-32-52(4)34-61-52/h7-9,12-29,44-46H,5-6,10-11,30-34H2,1-4H3
InChIKeyFHZAHAKZPLSCEX-UHFFFAOYSA-N
MW902.99 g/mol
LogP9.50
Rot. Bonds24

About [4-[2-[4-[4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoate

[4-[2-[4-[4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoate (PubChem CID 88894149) has the molecular formula C52H54O14 and a molecular weight of 902.99 g/mol. Its IUPAC name is [4-[2-[4-[4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoate.

Molecular Properties

Compound Name[4-[2-[4-[4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoate
PubChem CID88894149
Molecular FormulaC52H54O14
Molecular Weight902.99 g/mol
Exact Mass902.35
IUPAC Name[4-[2-[4-[4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoate
SMILESCCCC(OCC1(C)CO1)Oc1ccc(C(=O)Oc2ccc(C(=O)OCC(OC(=O)c3ccc(OC(=O)c4ccc(OC(CCC)OCC5(C)CO5)cc4)cc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C52H54O14/c1-5-10-45(58-31-51(3)33-60-51)62-40-22-16-37(17-23-40)48(54)64-42-26-14-36(15-27-42)47(53)57-30-44(35-12-8-7-9-13-35)66-50(56)39-20-28-43(29-21-39)65-49(55)38-18-24-41(25-19-38)63-46(11-6-2)59-32-52(4)34-61-52/h7-9,12-29,44-46H,5-6,10-11,30-34H2,1-4H3
InChIKeyFHZAHAKZPLSCEX-UHFFFAOYSA-N
XLogP9.50
TPSA167.18 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.99
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[1-[2-[4-[4-[4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate
CID 88894162
[4-[2-[4-(4-pentoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-pentoxybenzoate
CID 19742439
[4-[2-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-decoxybenzoate
CID 19742372
[4-[3-[2-[3-[4-[4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoyl]oxyphenyl]propanoyloxy]-2-phenylethoxy]-3-oxopropyl]phenyl] 4-[6-[(2-methyloxiran-2-yl)methoxy]hexoxy]benzoate
CID 58453478
[4-[2-[4-(4-cyanobenzoyl)oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-cyanobenzoate
CID 19742368
[(2S)-2-[4-(2-methylpropoxy)benzoyl]oxy-2-phenylethyl] 4-(2-methylpropoxy)benzoate
CID 22838168
[2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate
CID 19742408
[2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate
CID 19742341
[2-(4-ethylbenzoyl)oxy-2-phenylethyl] 4-ethylbenzoate
CID 19742385
[2-(4-pentylbenzoyl)oxy-2-phenylethyl] 4-pentylbenzoate
CID 19742466
[2-(4-methoxybenzoyl)oxy-1-phenylethyl] 4-nitrobenzoate
CID 10717064
[2-[4-[4-[4-[1-[1-(2-methyloxiran-2-yl)ethoxy]propoxy]benzoyl]oxyphenyl]benzoyl]oxy-1,2-diphenylethyl] 4-[4-(4-methoxybenzoyl)oxyphenyl]benzoate
CID 88894151

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoate?
The IUPAC name of [4-[2-[4-[4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoate (CID 88894149) is [4-[2-[4-[4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoate.
What is the SMILES notation for [4-[2-[4-[4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoate?
The canonical SMILES for [4-[2-[4-[4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoate is CCCC(OCC1(C)CO1)Oc1ccc(C(=O)Oc2ccc(C(=O)OCC(OC(=O)c3ccc(OC(=O)c4ccc(OC(CCC)OCC5(C)CO5)cc4)cc3)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[2-[4-[4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoate?
The InChIKey is FHZAHAKZPLSCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54O14/c1-5-10-45(58-31-51(3)33-60-51)62-40-22-16-37(17-23-40)48(54)64-42-26-14-36(15-27-42)47(53)57-30-44(35-12-8-7-9-13-35)66-50(56)39-20-28-43(29-21-39)65-49(55)38-18-24-41(25-19-38)63-46(11-6-2)59-32-52(4)34-61-52/h7-9,12-29,44-46H,5-6,10-11,30-34H2,1-4H3.
What are the key properties of [4-[2-[4-[4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoate?
[4-[2-[4-[4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoate has a molecular weight of 902.99 g/mol, XLogP of 9.50, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoyl]oxybenzoyl]oxy-2-phenylethoxy]carbonylphenyl] 4-[1-[(2-methyloxiran-2-yl)methoxy]butoxy]benzoate is sourced from PubChem (CID 88894149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).