bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate

C52H42O10 — CID 102500670

IUPACbis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate
SMILESCC(C)(c1ccc(OC(=O)Oc2ccccc2)cc1)c1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(C(C)(C)c4ccc(OC(=O)Oc5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C52H42O10/c1-51(2,39-23-31-45(32-24-39)61-49(55)59-41-11-7-5-8-12-41)37-19-27-43(28-20-37)57-47(53)35-15-17-36(18-16-35)48(54)58-44-29-21-38(22-30-44)52(3,4)40-25-33-46(34-26-40)62-50(56)60-42-13-9-6-10-14-42/h5-34H,1-4H3
InChIKeyAJBQWLNUATYLKR-UHFFFAOYSA-N
MW826.90 g/mol
LogP11.93
Rot. Bonds12

About bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate

bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate (PubChem CID 102500670) has the molecular formula C52H42O10 and a molecular weight of 826.90 g/mol. Its IUPAC name is bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate
PubChem CID102500670
Molecular FormulaC52H42O10
Molecular Weight826.90 g/mol
Exact Mass826.28
IUPAC Namebis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate
SMILESCC(C)(c1ccc(OC(=O)Oc2ccccc2)cc1)c1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(C(C)(C)c4ccc(OC(=O)Oc5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C52H42O10/c1-51(2,39-23-31-45(32-24-39)61-49(55)59-41-11-7-5-8-12-41)37-19-27-43(28-20-37)57-47(53)35-15-17-36(18-16-35)48(54)58-44-29-21-38(22-30-44)52(3,4)40-25-33-46(34-26-40)62-50(56)60-42-13-9-6-10-14-42/h5-34H,1-4H3
InChIKeyAJBQWLNUATYLKR-UHFFFAOYSA-N
XLogP11.93
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.90
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[4-[4-[2-(4-hydroperoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate
CID 118177602
[4-[2-[4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl]propan-2-yl]phenyl] benzoate;phenyl acetate;propan-2-one
CID 159781668
phenyl 4-tert-butylbenzoate
CID 733785
[3-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]carbonyloxyphenyl] benzoate;propan-2-one
CID 162200473
[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate
CID 22959507
[4-[2-(4-methylphenyl)propan-2-yl]phenyl] 4-[4-(2-phenylpropan-2-yl)benzoyl]benzoate
CID 20745872
[4-(4-phenoxycarbonyloxyphenoxy)carbonylphenyl] 4-methoxybenzoate
CID 144750294
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate
CID 58351625
phenyl 4-(2-stibanylpropan-2-yl)benzoate
CID 87141124
phenyl 2-hydroxy-5-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]benzoate
CID 21184977
[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate
CID 19918778
methyl acetate;[4-[2-(4-methylphenyl)propan-2-yl]phenyl] benzoate
CID 144741916

Frequently Asked Questions

What is the IUPAC name of bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate (CID 102500670) is bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate is CC(C)(c1ccc(OC(=O)Oc2ccccc2)cc1)c1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(C(C)(C)c4ccc(OC(=O)Oc5ccccc5)cc4)cc3)cc2)cc1.
What is the InChIKey of bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate?
The InChIKey is AJBQWLNUATYLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42O10/c1-51(2,39-23-31-45(32-24-39)61-49(55)59-41-11-7-5-8-12-41)37-19-27-43(28-20-37)57-47(53)35-15-17-36(18-16-35)48(54)58-44-29-21-38(22-30-44)52(3,4)40-25-33-46(34-26-40)62-50(56)60-42-13-9-6-10-14-42/h5-34H,1-4H3.
What are the key properties of bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate?
bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate has a molecular weight of 826.90 g/mol, XLogP of 11.93, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[2-(4-phenoxycarbonyloxyphenyl)propan-2-yl]phenyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 102500670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).