[4-[2-(4-tert-butylphenyl)propan-2-yl]phenyl] 2-(2-methoxy-4-propan-2-ylphenyl)propan-2-yl carbonate

C33H42O4 — CID 126546369

IUPAC[4-[2-(4-tert-butylphenyl)propan-2-yl]phenyl] 2-(2-methoxy-4-propan-2-ylphenyl)propan-2-yl carbonate
SMILESCOc1cc(C(C)C)ccc1C(C)(C)OC(=O)Oc1ccc(C(C)(C)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C33H42O4/c1-22(2)23-11-20-28(29(21-23)35-10)33(8,9)37-30(34)36-27-18-16-26(17-19-27)32(6,7)25-14-12-24(13-15-25)31(3,4)5/h11-22H,1-10H3
InChIKeyIWJZDCPPGFBXMT-UHFFFAOYSA-N
MW502.70 g/mol
LogP8.89
Rot. Bonds7

About [4-[2-(4-tert-butylphenyl)propan-2-yl]phenyl] 2-(2-methoxy-4-propan-2-ylphenyl)propan-2-yl carbonate

[4-[2-(4-tert-butylphenyl)propan-2-yl]phenyl] 2-(2-methoxy-4-propan-2-ylphenyl)propan-2-yl carbonate (PubChem CID 126546369) has the molecular formula C33H42O4 and a molecular weight of 502.70 g/mol. Its IUPAC name is [4-[2-(4-tert-butylphenyl)propan-2-yl]phenyl] 2-(2-methoxy-4-propan-2-ylphenyl)propan-2-yl carbonate.

Molecular Properties

Compound Name[4-[2-(4-tert-butylphenyl)propan-2-yl]phenyl] 2-(2-methoxy-4-propan-2-ylphenyl)propan-2-yl carbonate
PubChem CID126546369
Molecular FormulaC33H42O4
Molecular Weight502.70 g/mol
Exact Mass502.31
IUPAC Name[4-[2-(4-tert-butylphenyl)propan-2-yl]phenyl] 2-(2-methoxy-4-propan-2-ylphenyl)propan-2-yl carbonate
SMILESCOc1cc(C(C)C)ccc1C(C)(C)OC(=O)Oc1ccc(C(C)(C)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C33H42O4/c1-22(2)23-11-20-28(29(21-23)35-10)33(8,9)37-30(34)36-27-18-16-26(17-19-27)32(6,7)25-14-12-24(13-15-25)31(3,4)5/h11-22H,1-10H3
InChIKeyIWJZDCPPGFBXMT-UHFFFAOYSA-N
XLogP8.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', '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
methanol;1-methoxy-4-[2-(4-propan-2-ylphenyl)propan-2-yl]benzene
CID 144743530
N-[2-(2-methoxy-5-propan-2-ylphenyl)-2-methylpropyl]acetamide
CID 115191415
tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate
CID 20610670
2-hydroxy-2-(2-methoxy-5-propan-2-ylphenyl)propanoic acid
CID 82117037
[4-[2-[4-[dimethyl-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]silyl]oxyphenyl]propan-2-yl]phenyl] methyl carbonate
CID 162487614
4-tert-butyl-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 1344308
3,3-difluoro-3-(2-methoxy-4-propan-2-ylphenyl)propanoic acid
CID 116838378
2-(4-tert-butylphenoxy)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 17329495
2-(2-methoxy-4-propan-2-ylphenyl)acetamide
CID 82492357
N-tert-butyl-2-methoxy-4-propan-2-ylbenzamide
CID 110762942

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-tert-butylphenyl)propan-2-yl]phenyl] 2-(2-methoxy-4-propan-2-ylphenyl)propan-2-yl carbonate?
The IUPAC name of [4-[2-(4-tert-butylphenyl)propan-2-yl]phenyl] 2-(2-methoxy-4-propan-2-ylphenyl)propan-2-yl carbonate (CID 126546369) is [4-[2-(4-tert-butylphenyl)propan-2-yl]phenyl] 2-(2-methoxy-4-propan-2-ylphenyl)propan-2-yl carbonate.
What is the SMILES notation for [4-[2-(4-tert-butylphenyl)propan-2-yl]phenyl] 2-(2-methoxy-4-propan-2-ylphenyl)propan-2-yl carbonate?
The canonical SMILES for [4-[2-(4-tert-butylphenyl)propan-2-yl]phenyl] 2-(2-methoxy-4-propan-2-ylphenyl)propan-2-yl carbonate is COc1cc(C(C)C)ccc1C(C)(C)OC(=O)Oc1ccc(C(C)(C)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of [4-[2-(4-tert-butylphenyl)propan-2-yl]phenyl] 2-(2-methoxy-4-propan-2-ylphenyl)propan-2-yl carbonate?
The InChIKey is IWJZDCPPGFBXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O4/c1-22(2)23-11-20-28(29(21-23)35-10)33(8,9)37-30(34)36-27-18-16-26(17-19-27)32(6,7)25-14-12-24(13-15-25)31(3,4)5/h11-22H,1-10H3.
What are the key properties of [4-[2-(4-tert-butylphenyl)propan-2-yl]phenyl] 2-(2-methoxy-4-propan-2-ylphenyl)propan-2-yl carbonate?
[4-[2-(4-tert-butylphenyl)propan-2-yl]phenyl] 2-(2-methoxy-4-propan-2-ylphenyl)propan-2-yl carbonate has a molecular weight of 502.70 g/mol, XLogP of 8.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-tert-butylphenyl)propan-2-yl]phenyl] 2-(2-methoxy-4-propan-2-ylphenyl)propan-2-yl carbonate is sourced from PubChem (CID 126546369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).