[4-(4-methoxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] acetate;[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] acetate

C39H46O6 — CID 164961586

IUPAC[4-(4-methoxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] acetate;[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] acetate
SMILESCOc1c(C)cc(-c2cc(C)c(OC(C)=O)c(C)c2)cc1C.COc1c(C)cc(Cc2cc(C)c(OC(C)=O)c(C)c2)cc1C
InChIInChI=1S/C20H24O3.C19H22O3/c1-12-7-17(8-13(2)19(12)22-6)11-18-9-14(3)20(15(4)10-18)23-16(5)21;1-11-7-16(8-12(2)18(11)21-6)17-9-13(3)19(14(4)10-17)22-15(5)20/h7-10H,11H2,1-6H3;7-10H,1-6H3
InChIKeyBXISUJLTOOORSJ-UHFFFAOYSA-N
MW610.79 g/mol
LogP8.97
Rot. Bonds7

About [4-(4-methoxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] acetate;[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] acetate

[4-(4-methoxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] acetate;[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] acetate (PubChem CID 164961586) has the molecular formula C39H46O6 and a molecular weight of 610.79 g/mol. Its IUPAC name is [4-(4-methoxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] acetate;[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] acetate.

Molecular Properties

Compound Name[4-(4-methoxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] acetate;[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] acetate
PubChem CID164961586
Molecular FormulaC39H46O6
Molecular Weight610.79 g/mol
Exact Mass610.33
IUPAC Name[4-(4-methoxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] acetate;[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] acetate
SMILESCOc1c(C)cc(-c2cc(C)c(OC(C)=O)c(C)c2)cc1C.COc1c(C)cc(Cc2cc(C)c(OC(C)=O)c(C)c2)cc1C
InChIInChI=1S/C20H24O3.C19H22O3/c1-12-7-17(8-13(2)19(12)22-6)11-18-9-14(3)20(15(4)10-18)23-16(5)21;1-11-7-16(8-12(2)18(11)21-6)17-9-13(3)19(14(4)10-17)22-15(5)20/h7-10H,11H2,1-6H3;7-10H,1-6H3
InChIKeyBXISUJLTOOORSJ-UHFFFAOYSA-N
XLogP8.97
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.79
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(4-methoxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] acetate;[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methoxy-2,6-dimethylphenyl) acetate
CID 11816390
[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] benzoate
CID 23593069
[4-[[3,5-dimethyl-4-(5-oxohexoxy)phenyl]methyl]-2,6-dimethylphenyl] acetate
CID 22899382
(4-butyl-2,6-dimethylphenyl) acetate
CID 66815406
2-methoxy-1,3-dimethyl-5-[(4-methylphenyl)methyl]benzene
CID 71397696
[2-acetyloxy-5-[4-acetyloxy-3-(acetyloxymethyl)-5-methylphenyl]-3-methylphenyl]methyl acetate
CID 153395119
2-[4-[[4-(2-acetyloxyethoxy)-3,5-dimethylphenyl]methyl]-2,6-dimethylphenoxy]ethyl acetate
CID 126731074
tert-butyl [4-[[3,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]methyl]-2,6-dimethylphenyl] carbonate
CID 163440793
1-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-3-methylurea
CID 115169411
1-[(4-methoxy-3,5-dimethylphenyl)methyl]-3-methylurea
CID 115169183
2-(4-methoxy-3,5-dimethylphenyl)ethylurea
CID 115168574
(4-methoxy-3,5-dimethylphenyl)methyl carbonochloridate
CID 83823720

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] acetate;[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] acetate?
The IUPAC name of [4-(4-methoxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] acetate;[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] acetate (CID 164961586) is [4-(4-methoxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] acetate;[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] acetate.
What is the SMILES notation for [4-(4-methoxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] acetate;[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] acetate?
The canonical SMILES for [4-(4-methoxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] acetate;[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] acetate is COc1c(C)cc(-c2cc(C)c(OC(C)=O)c(C)c2)cc1C.COc1c(C)cc(Cc2cc(C)c(OC(C)=O)c(C)c2)cc1C.
What is the InChIKey of [4-(4-methoxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] acetate;[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] acetate?
The InChIKey is BXISUJLTOOORSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3.C19H22O3/c1-12-7-17(8-13(2)19(12)22-6)11-18-9-14(3)20(15(4)10-18)23-16(5)21;1-11-7-16(8-12(2)18(11)21-6)17-9-13(3)19(14(4)10-17)22-15(5)20/h7-10H,11H2,1-6H3;7-10H,1-6H3.
What are the key properties of [4-(4-methoxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] acetate;[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] acetate?
[4-(4-methoxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] acetate;[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] acetate has a molecular weight of 610.79 g/mol, XLogP of 8.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxy-3,5-dimethylphenyl)-2,6-dimethylphenyl] acetate;[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] acetate is sourced from PubChem (CID 164961586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).