[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

C63H54O12 — CID 88894151

IUPAC[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
SMILESCCC(Oc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OC(c4ccccc4)C(OC(=O)c4ccc(-c5ccc(OC(=O)c6ccc(OC)cc6)cc5)cc4)c4ccccc4)cc3)cc2)cc1)OC(C)C1(C)CO1
InChIInChI=1S/C63H54O12/c1-5-56(70-41(2)63(3)40-69-63)71-53-38-30-51(31-39-53)60(65)73-55-36-26-45(27-37-55)43-18-22-49(23-19-43)62(67)75-58(47-14-10-7-11-15-47)57(46-12-8-6-9-13-46)74-61(66)48-20-16-42(17-21-48)44-24-34-54(35-25-44)72-59(64)50-28-32-52(68-4)33-29-50/h6-39,41,56-58H,5,40H2,1-4H3
InChIKeyNKPWKCJAYJUKGU-UHFFFAOYSA-N
MW1003.11 g/mol
LogP13.27
Rot. Bonds20

About [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

[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 (PubChem CID 88894151) has the molecular formula C63H54O12 and a molecular weight of 1003.11 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID88894151
Molecular FormulaC63H54O12
Molecular Weight1003.11 g/mol
Exact Mass1002.36
IUPAC Name[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
SMILESCCC(Oc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OC(c4ccccc4)C(OC(=O)c4ccc(-c5ccc(OC(=O)c6ccc(OC)cc6)cc5)cc4)c4ccccc4)cc3)cc2)cc1)OC(C)C1(C)CO1
InChIInChI=1S/C63H54O12/c1-5-56(70-41(2)63(3)40-69-63)71-53-38-30-51(31-39-53)60(65)73-55-36-26-45(27-37-55)43-18-22-49(23-19-43)62(67)75-58(47-14-10-7-11-15-47)57(46-12-8-6-9-13-46)74-61(66)48-20-16-42(17-21-48)44-24-34-54(35-25-44)72-59(64)50-28-32-52(68-4)33-29-50/h6-39,41,56-58H,5,40H2,1-4H3
InChIKeyNKPWKCJAYJUKGU-UHFFFAOYSA-N
XLogP13.27
TPSA145.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.11
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze [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 with MolForge

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Related Compounds

bis[4-[1-(2-methyloxiran-2-yl)ethoxy]phenyl] benzene-1,4-dicarboxylate
CID 88937509
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(4-butan-2-yloxycarbonylphenyl) 4-methoxybenzoate
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[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
propan-2-yl 4-benzoyloxybenzoate
CID 17160844
[4-(4-acetyloxyphenyl)phenyl] 4-methoxybenzoate
CID 166041764
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CID 54163540
(4-octan-2-yloxycarbonylphenyl) 4-(4-methoxyphenyl)benzoate
CID 54071970
2-(4-methoxybenzoyl)oxybutanoic acid
CID 126720866
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CID 19972228
[4-(4-phenoxycarbonyloxyphenoxy)carbonylphenyl] 4-methoxybenzoate
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CID 154936541

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC(Oc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OC(c4ccccc4)C(OC(=O)c4ccc(-c5ccc(OC(=O)c6ccc(OC)cc6)cc5)cc4)c4ccccc4)cc3)cc2)cc1)OC(C)C1(C)CO1.
What is the InChIKey of [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?
The InChIKey is NKPWKCJAYJUKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H54O12/c1-5-56(70-41(2)63(3)40-69-63)71-53-38-30-51(31-39-53)60(65)73-55-36-26-45(27-37-55)43-18-22-49(23-19-43)62(67)75-58(47-14-10-7-11-15-47)57(46-12-8-6-9-13-46)74-61(66)48-20-16-42(17-21-48)44-24-34-54(35-25-44)72-59(64)50-28-32-52(68-4)33-29-50/h6-39,41,56-58H,5,40H2,1-4H3.
What are the key properties of [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?
[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 has a molecular weight of 1003.11 g/mol, XLogP of 13.27, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 88894151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).