4-O-[2,6-dimethyl-4-[1-(3,4,5-trimethylphenyl)ethyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate

C28H30O4 — CID 22898008

IUPAC4-O-[2,6-dimethyl-4-[1-(3,4,5-trimethylphenyl)ethyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)Oc2c(C)cc(C(C)c3cc(C)c(C)c(C)c3)cc2C)cc1
InChIInChI=1S/C28H30O4/c1-16-12-24(13-17(2)20(16)5)21(6)25-14-18(3)26(19(4)15-25)32-28(30)23-10-8-22(9-11-23)27(29)31-7/h8-15,21H,1-7H3
InChIKeyAAYXKKUEDHJNLG-UHFFFAOYSA-N
MW430.54 g/mol
LogP6.39
Rot. Bonds5

About 4-O-[2,6-dimethyl-4-[1-(3,4,5-trimethylphenyl)ethyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate

4-O-[2,6-dimethyl-4-[1-(3,4,5-trimethylphenyl)ethyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 22898008) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is 4-O-[2,6-dimethyl-4-[1-(3,4,5-trimethylphenyl)ethyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2,6-dimethyl-4-[1-(3,4,5-trimethylphenyl)ethyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate
PubChem CID22898008
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Name4-O-[2,6-dimethyl-4-[1-(3,4,5-trimethylphenyl)ethyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)Oc2c(C)cc(C(C)c3cc(C)c(C)c(C)c3)cc2C)cc1
InChIInChI=1S/C28H30O4/c1-16-12-24(13-17(2)20(16)5)21(6)25-14-18(3)26(19(4)15-25)32-28(30)23-10-8-22(9-11-23)27(29)31-7/h8-15,21H,1-7H3
InChIKeyAAYXKKUEDHJNLG-UHFFFAOYSA-N
XLogP6.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-[2,6-dimethyl-4-[1-(3,4,5-trimethylphenyl)ethyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate with MolForge

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Related Compounds

methyl 4-[4-[2,6-dimethyl-4-[2-(3,4,5-trimethylphenyl)propan-2-yl]phenoxy]carbonylphenoxy]benzoate
CID 59575412
1-O-methyl 4-O-(4,4',5,6,6'-pentamethyl-3,3'-spirobi[1,2-dihydroindene]-5'-yl) benzene-1,4-dicarboxylate
CID 58708545
methyl 4-[1-(4-aminophenyl)ethyl]benzoate
CID 175023577
methyl 4-[(1R)-1-(4-fluorophenyl)ethyl]benzoate
CID 146166532
3-O-[4-[1-(3,4-dimethylphenyl)ethyl]-2-methylphenyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 22898061
(4-carbonochloridoyl-2,6-dimethylphenyl) 4-fluorobenzoate
CID 129450729
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
(2,4-dibromo-6-methylphenyl) 4-(2-methylpropoxy)benzoate
CID 23011591
methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617
1-O-methyl 4-O-[4-(4-propan-2-yloxycarbonylbenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 142623829
(4-cyano-2,6-dimethylphenyl) 4-methylbenzoate
CID 129452062

Frequently Asked Questions

What is the IUPAC name of 4-O-[2,6-dimethyl-4-[1-(3,4,5-trimethylphenyl)ethyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[2,6-dimethyl-4-[1-(3,4,5-trimethylphenyl)ethyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate (CID 22898008) is 4-O-[2,6-dimethyl-4-[1-(3,4,5-trimethylphenyl)ethyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2,6-dimethyl-4-[1-(3,4,5-trimethylphenyl)ethyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2,6-dimethyl-4-[1-(3,4,5-trimethylphenyl)ethyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)Oc2c(C)cc(C(C)c3cc(C)c(C)c(C)c3)cc2C)cc1.
What is the InChIKey of 4-O-[2,6-dimethyl-4-[1-(3,4,5-trimethylphenyl)ethyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate?
The InChIKey is AAYXKKUEDHJNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O4/c1-16-12-24(13-17(2)20(16)5)21(6)25-14-18(3)26(19(4)15-25)32-28(30)23-10-8-22(9-11-23)27(29)31-7/h8-15,21H,1-7H3.
What are the key properties of 4-O-[2,6-dimethyl-4-[1-(3,4,5-trimethylphenyl)ethyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate?
4-O-[2,6-dimethyl-4-[1-(3,4,5-trimethylphenyl)ethyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 430.54 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2,6-dimethyl-4-[1-(3,4,5-trimethylphenyl)ethyl]phenyl] 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 22898008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).