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

C44H52O9 — CID 59938996

IUPAC[4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(C(C)(C)c2ccc(C(C)(c3ccc(OC(=O)OC(C)(C)C)cc3)c3ccc(OC(=O)OC(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C44H52O9/c1-40(2,3)51-37(45)48-34-23-17-30(18-24-34)43(10,11)29-13-15-31(16-14-29)44(12,32-19-25-35(26-20-32)49-38(46)52-41(4,5)6)33-21-27-36(28-22-33)50-39(47)53-42(7,8)9/h13-28H,1-12H3
InChIKeyUXCSPKQBEGXANQ-UHFFFAOYSA-N
MW724.89 g/mol
LogP11.31
Rot. Bonds8

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

[4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate (PubChem CID 59938996) has the molecular formula C44H52O9 and a molecular weight of 724.89 g/mol. Its IUPAC name is [4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate.

Molecular Properties

Compound Name[4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
PubChem CID59938996
Molecular FormulaC44H52O9
Molecular Weight724.89 g/mol
Exact Mass724.36
IUPAC Name[4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(C(C)(C)c2ccc(C(C)(c3ccc(OC(=O)OC(C)(C)C)cc3)c3ccc(OC(=O)OC(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C44H52O9/c1-40(2,3)51-37(45)48-34-23-17-30(18-24-34)43(10,11)29-13-15-31(16-14-29)44(12,32-19-25-35(26-20-32)49-38(46)52-41(4,5)6)33-21-27-36(28-22-33)50-39(47)53-42(7,8)9/h13-28H,1-12H3
InChIKeyUXCSPKQBEGXANQ-UHFFFAOYSA-N
XLogP11.31
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.89
LogP ≤ 511.31
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-methoxycarbonyloxyphenyl)ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 21360353
tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate
CID 20610670
[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-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl] tert-butyl carbonate;2-methoxybutane
CID 161066558
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
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
4,4-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]pentanoic acid
CID 70654079
tert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate
CID 173242244
[4-[2-(4-hydroxyphenyl)propan-2-yl]phenyl] [4-(2-phenylpropan-2-yl)phenyl] carbonate
CID 58351625

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate?
The IUPAC name of [4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate (CID 59938996) is [4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate.
What is the SMILES notation for [4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate?
The canonical SMILES for [4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate is CC(C)(C)OC(=O)Oc1ccc(C(C)(C)c2ccc(C(C)(c3ccc(OC(=O)OC(C)(C)C)cc3)c3ccc(OC(=O)OC(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of [4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate?
The InChIKey is UXCSPKQBEGXANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52O9/c1-40(2,3)51-37(45)48-34-23-17-30(18-24-34)43(10,11)29-13-15-31(16-14-29)44(12,32-19-25-35(26-20-32)49-38(46)52-41(4,5)6)33-21-27-36(28-22-33)50-39(47)53-42(7,8)9/h13-28H,1-12H3.
What are the key properties of [4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate?
[4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate has a molecular weight of 724.89 g/mol, XLogP of 11.31, 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-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate is sourced from PubChem (CID 59938996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).