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

C40H54O10 — CID 161066558

IUPAC[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl] tert-butyl carbonate;2-methoxybutane
SMILESCC(C)(C)OC(=O)Oc1ccc(C(C)(c2ccc(OC(=O)OC(C)(C)C)cc2)c2ccc(OC(=O)OC(C)(C)C)cc2)cc1.CCC(C)OC
InChIInChI=1S/C35H42O9.C5H12O/c1-32(2,3)42-29(36)39-26-17-11-23(12-18-26)35(10,24-13-19-27(20-14-24)40-30(37)43-33(4,5)6)25-15-21-28(22-16-25)41-31(38)44-34(7,8)9;1-4-5(2)6-3/h11-22H,1-10H3;5H,4H2,1-3H3
InChIKeyUECFSBYZIVQLSN-UHFFFAOYSA-N
MW694.86 g/mol
LogP10.41
Rot. Bonds8

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

[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl] tert-butyl carbonate;2-methoxybutane (PubChem CID 161066558) has the molecular formula C40H54O10 and a molecular weight of 694.86 g/mol. Its IUPAC name is [4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl] tert-butyl carbonate;2-methoxybutane.

Molecular Properties

Compound Name[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl] tert-butyl carbonate;2-methoxybutane
PubChem CID161066558
Molecular FormulaC40H54O10
Molecular Weight694.86 g/mol
Exact Mass694.37
IUPAC Name[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl] tert-butyl carbonate;2-methoxybutane
SMILESCC(C)(C)OC(=O)Oc1ccc(C(C)(c2ccc(OC(=O)OC(C)(C)C)cc2)c2ccc(OC(=O)OC(C)(C)C)cc2)cc1.CCC(C)OC
InChIInChI=1S/C35H42O9.C5H12O/c1-32(2,3)42-29(36)39-26-17-11-23(12-18-26)35(10,24-13-19-27(20-14-24)40-30(37)43-33(4,5)6)25-15-21-28(22-16-25)41-31(38)44-34(7,8)9;1-4-5(2)6-3/h11-22H,1-10H3;5H,4H2,1-3H3
InChIKeyUECFSBYZIVQLSN-UHFFFAOYSA-N
XLogP10.41
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.86
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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
[4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 59938996
[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
tert-butyl [4-[1-ethyl-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butyl]phenyl] carbonate
CID 18730244
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
tert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate
CID 173242244
tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate
CID 20610670
tert-butyl (4-fluorophenyl) carbonate
CID 67162624
tert-butyl (4-iodophenyl) carbonate
CID 22345872
4,4-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]pentanoic acid
CID 70654079
tert-butyl (4-butylphenyl) carbonate
CID 22625486
tert-butyl [4-[[(2S)-1-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl] carbonate
CID 70185068

Frequently Asked Questions

What is the IUPAC name of [4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl] tert-butyl carbonate;2-methoxybutane?
The IUPAC name of [4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl] tert-butyl carbonate;2-methoxybutane (CID 161066558) is [4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl] tert-butyl carbonate;2-methoxybutane.
What is the SMILES notation for [4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl] tert-butyl carbonate;2-methoxybutane?
The canonical SMILES for [4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl] tert-butyl carbonate;2-methoxybutane is CC(C)(C)OC(=O)Oc1ccc(C(C)(c2ccc(OC(=O)OC(C)(C)C)cc2)c2ccc(OC(=O)OC(C)(C)C)cc2)cc1.CCC(C)OC.
What is the InChIKey of [4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl] tert-butyl carbonate;2-methoxybutane?
The InChIKey is UECFSBYZIVQLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42O9.C5H12O/c1-32(2,3)42-29(36)39-26-17-11-23(12-18-26)35(10,24-13-19-27(20-14-24)40-30(37)43-33(4,5)6)25-15-21-28(22-16-25)41-31(38)44-34(7,8)9;1-4-5(2)6-3/h11-22H,1-10H3;5H,4H2,1-3H3.
What are the key properties of [4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl] tert-butyl carbonate;2-methoxybutane?
[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl] tert-butyl carbonate;2-methoxybutane has a molecular weight of 694.86 g/mol, XLogP of 10.41, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl] tert-butyl carbonate;2-methoxybutane is sourced from PubChem (CID 161066558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).