[4-[2-[4-[1,1-bis(4-methoxycarbonyloxyphenyl)ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate

C38H40O9 — CID 21360353

IUPAC[4-[2-[4-[1,1-bis(4-methoxycarbonyloxyphenyl)ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
SMILESCOC(=O)Oc1ccc(C(C)(c2ccc(OC(=O)OC)cc2)c2ccc(C(C)(C)c3ccc(OC(=O)OC(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C38H40O9/c1-36(2,3)47-35(41)46-32-19-13-26(14-20-32)37(4,5)25-9-11-27(12-10-25)38(6,28-15-21-30(22-16-28)44-33(39)42-7)29-17-23-31(24-18-29)45-34(40)43-8/h9-24H,1-8H3
InChIKeyGRHQKVZDTYPOEV-UHFFFAOYSA-N
MW640.73 g/mol
LogP8.97
Rot. Bonds8

About [4-[2-[4-[1,1-bis(4-methoxycarbonyloxyphenyl)ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate

[4-[2-[4-[1,1-bis(4-methoxycarbonyloxyphenyl)ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate (PubChem CID 21360353) has the molecular formula C38H40O9 and a molecular weight of 640.73 g/mol. Its IUPAC name is [4-[2-[4-[1,1-bis(4-methoxycarbonyloxyphenyl)ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate.

Molecular Properties

Compound Name[4-[2-[4-[1,1-bis(4-methoxycarbonyloxyphenyl)ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
PubChem CID21360353
Molecular FormulaC38H40O9
Molecular Weight640.73 g/mol
Exact Mass640.27
IUPAC Name[4-[2-[4-[1,1-bis(4-methoxycarbonyloxyphenyl)ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
SMILESCOC(=O)Oc1ccc(C(C)(c2ccc(OC(=O)OC)cc2)c2ccc(C(C)(C)c3ccc(OC(=O)OC(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C38H40O9/c1-36(2,3)47-35(41)46-32-19-13-26(14-20-32)37(4,5)25-9-11-27(12-10-25)38(6,28-15-21-30(22-16-28)44-33(39)42-7)29-17-23-31(24-18-29)45-34(40)43-8/h9-24H,1-8H3
InChIKeyGRHQKVZDTYPOEV-UHFFFAOYSA-N
XLogP8.97
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.73
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 59938996
tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate
CID 20610670
[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl] tert-butyl carbonate;2-methoxybutane
CID 161066558
[4-[1-[3,5-bis[1-(4-hydroxyphenyl)-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]-1-(4-hydroxyphenyl)ethyl]phenyl] tert-butyl carbonate
CID 101465913
[4-[2-[4-[dimethyl-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]silyl]oxyphenyl]propan-2-yl]phenyl] methyl carbonate
CID 162487614
2-(3,4-dimethylcyclohexyl)propan-2-yl [4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] carbonate
CID 142062661
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
dimethyl (E)-2,3-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]but-2-enedioate
CID 73054651
tert-butyl (4-fluorophenyl) carbonate
CID 67162624
tert-butyl (4-iodophenyl) carbonate
CID 22345872
tert-butyl (4-methylsulfanylphenyl) carbonate
CID 15044335
bis[4-[1-(4-phenoxycarbonyloxyphenyl)-1-phenylethyl]phenyl] carbonate
CID 146554941

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[1,1-bis(4-methoxycarbonyloxyphenyl)ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate?
The IUPAC name of [4-[2-[4-[1,1-bis(4-methoxycarbonyloxyphenyl)ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate (CID 21360353) is [4-[2-[4-[1,1-bis(4-methoxycarbonyloxyphenyl)ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate.
What is the SMILES notation for [4-[2-[4-[1,1-bis(4-methoxycarbonyloxyphenyl)ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate?
The canonical SMILES for [4-[2-[4-[1,1-bis(4-methoxycarbonyloxyphenyl)ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate is COC(=O)Oc1ccc(C(C)(c2ccc(OC(=O)OC)cc2)c2ccc(C(C)(C)c3ccc(OC(=O)OC(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of [4-[2-[4-[1,1-bis(4-methoxycarbonyloxyphenyl)ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate?
The InChIKey is GRHQKVZDTYPOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40O9/c1-36(2,3)47-35(41)46-32-19-13-26(14-20-32)37(4,5)25-9-11-27(12-10-25)38(6,28-15-21-30(22-16-28)44-33(39)42-7)29-17-23-31(24-18-29)45-34(40)43-8/h9-24H,1-8H3.
What are the key properties of [4-[2-[4-[1,1-bis(4-methoxycarbonyloxyphenyl)ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate?
[4-[2-[4-[1,1-bis(4-methoxycarbonyloxyphenyl)ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate has a molecular weight of 640.73 g/mol, XLogP of 8.97, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[1,1-bis(4-methoxycarbonyloxyphenyl)ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate is sourced from PubChem (CID 21360353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).