[4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenyl] methyl carbonate;methyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate

C41H48O6 — CID 158694343

IUPAC[4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenyl] methyl carbonate;methyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate
SMILESCOC(=O)Oc1ccc(C(C)(C)c2ccc(C)cc2)cc1.COC(=O)Oc1ccc(C2(c3ccc(C)c(C)c3)CCCCC2)cc1C
InChIInChI=1S/C23H28O3.C18H20O3/c1-16-8-9-19(14-17(16)2)23(12-6-5-7-13-23)20-10-11-21(18(3)15-20)26-22(24)25-4;1-13-5-7-14(8-6-13)18(2,3)15-9-11-16(12-10-15)21-17(19)20-4/h8-11,14-15H,5-7,12-13H2,1-4H3;5-12H,1-4H3
InChIKeyIGTBRDRUZCVYEV-UHFFFAOYSA-N
MW636.83 g/mol
LogP10.47
Rot. Bonds6

About [4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenyl] methyl carbonate;methyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate

[4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenyl] methyl carbonate;methyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate (PubChem CID 158694343) has the molecular formula C41H48O6 and a molecular weight of 636.83 g/mol. Its IUPAC name is [4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenyl] methyl carbonate;methyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate.

Molecular Properties

Compound Name[4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenyl] methyl carbonate;methyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate
PubChem CID158694343
Molecular FormulaC41H48O6
Molecular Weight636.83 g/mol
Exact Mass636.35
IUPAC Name[4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenyl] methyl carbonate;methyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate
SMILESCOC(=O)Oc1ccc(C(C)(C)c2ccc(C)cc2)cc1.COC(=O)Oc1ccc(C2(c3ccc(C)c(C)c3)CCCCC2)cc1C
InChIInChI=1S/C23H28O3.C18H20O3/c1-16-8-9-19(14-17(16)2)23(12-6-5-7-13-23)20-10-11-21(18(3)15-20)26-22(24)25-4;1-13-5-7-14(8-6-13)18(2,3)15-9-11-16(12-10-15)21-17(19)20-4/h8-11,14-15H,5-7,12-13H2,1-4H3;5-12H,1-4H3
InChIKeyIGTBRDRUZCVYEV-UHFFFAOYSA-N
XLogP10.47
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.83
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-[4-[4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] 2-fluoroethyl carbonate
CID 90295507
[4-[2-[4-[dimethyl-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]silyl]oxyphenyl]propan-2-yl]phenyl] methyl carbonate
CID 162487614
1-methoxy-4-[2-(4-methoxy-3-methylphenyl)butan-2-yl]-2-methylbenzene;1-methoxy-4-[1-(4-methoxy-3-methylphenyl)cyclohexyl]-2-methylbenzene
CID 167577887
[2-methyl-4-[1-(3-methyl-4-prop-2-enoyloxyphenyl)cyclopentyl]phenyl] prop-2-enoate
CID 59739110
tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate
CID 20610670
[4-[[10-[4-[4-[1-[4-[4-(4-methoxy-3-methylphenyl)-2-methylphenoxy]carbonyloxyphenyl]cyclohexyl]phenoxy]carbonyloxyphenyl]anthracen-9-yl]methyl]phenyl] acetate
CID 169303376
[4-[1-(4-methoxy-3-methylphenyl)cyclohexyl]-2-methylphenyl] 4-acetylnaphthalene-1-carboxylate
CID 153279975
[4-[1-(4-methoxy-3-methylphenyl)cyclopentyl]-2-methylphenyl] 3-acetylbenzoate
CID 23547410
[4-[1-[4-[4-[2-(4-methoxyphenyl)-1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]propan-2-yl]phenoxy]carbonyloxyphenyl]cyclohexyl]phenyl] acetate
CID 23561489
[4-[2-(4-methoxycarbonyloxyphenyl)propan-2-yl]phenyl] [2-methoxy-4-[3-[[3-(3-methoxy-4-methylphenyl)propyl-dimethylsilyl]oxy-dimethylsilyl]propyl]phenyl] carbonate
CID 140751424
[4-[2-[4-[4-[4-[9-[4-(4-methoxyphenyl)phenyl]fluoren-9-yl]phenyl]phenoxy]carbonyloxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] acetate
CID 89403263
4-[1-(4-hydroxy-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenol;4-[1-(4-hydroxy-3-methylphenyl)cyclohexyl]-2-methylphenol;4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol
CID 159439965

Frequently Asked Questions

What is the IUPAC name of [4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenyl] methyl carbonate;methyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate?
The IUPAC name of [4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenyl] methyl carbonate;methyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate (CID 158694343) is [4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenyl] methyl carbonate;methyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate.
What is the SMILES notation for [4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenyl] methyl carbonate;methyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate?
The canonical SMILES for [4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenyl] methyl carbonate;methyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate is COC(=O)Oc1ccc(C(C)(C)c2ccc(C)cc2)cc1.COC(=O)Oc1ccc(C2(c3ccc(C)c(C)c3)CCCCC2)cc1C.
What is the InChIKey of [4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenyl] methyl carbonate;methyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate?
The InChIKey is IGTBRDRUZCVYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O3.C18H20O3/c1-16-8-9-19(14-17(16)2)23(12-6-5-7-13-23)20-10-11-21(18(3)15-20)26-22(24)25-4;1-13-5-7-14(8-6-13)18(2,3)15-9-11-16(12-10-15)21-17(19)20-4/h8-11,14-15H,5-7,12-13H2,1-4H3;5-12H,1-4H3.
What are the key properties of [4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenyl] methyl carbonate;methyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate?
[4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenyl] methyl carbonate;methyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate has a molecular weight of 636.83 g/mol, XLogP of 10.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3,4-dimethylphenyl)cyclohexyl]-2-methylphenyl] methyl carbonate;methyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate is sourced from PubChem (CID 158694343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).