[4-(4-methoxy-2,3,5-trimethylphenyl)-2,3,6-trimethylphenyl] benzoate

C26H28O3 — CID 58805684

IUPAC[4-(4-methoxy-2,3,5-trimethylphenyl)-2,3,6-trimethylphenyl] benzoate
SMILESCOc1c(C)cc(-c2cc(C)c(OC(=O)c3ccccc3)c(C)c2C)c(C)c1C
InChIInChI=1S/C26H28O3/c1-15-13-22(17(3)19(5)24(15)28-7)23-14-16(2)25(20(6)18(23)4)29-26(27)21-11-9-8-10-12-21/h8-14H,1-7H3
InChIKeyWBSDBKBBZOVGLV-UHFFFAOYSA-N
MW388.51 g/mol
LogP6.43
Rot. Bonds4

About [4-(4-methoxy-2,3,5-trimethylphenyl)-2,3,6-trimethylphenyl] benzoate

[4-(4-methoxy-2,3,5-trimethylphenyl)-2,3,6-trimethylphenyl] benzoate (PubChem CID 58805684) has the molecular formula C26H28O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is [4-(4-methoxy-2,3,5-trimethylphenyl)-2,3,6-trimethylphenyl] benzoate.

Molecular Properties

Compound Name[4-(4-methoxy-2,3,5-trimethylphenyl)-2,3,6-trimethylphenyl] benzoate
PubChem CID58805684
Molecular FormulaC26H28O3
Molecular Weight388.51 g/mol
Exact Mass388.20
IUPAC Name[4-(4-methoxy-2,3,5-trimethylphenyl)-2,3,6-trimethylphenyl] benzoate
SMILESCOc1c(C)cc(-c2cc(C)c(OC(=O)c3ccccc3)c(C)c2C)c(C)c1C
InChIInChI=1S/C26H28O3/c1-15-13-22(17(3)19(5)24(15)28-7)23-14-16(2)25(20(6)18(23)4)29-26(27)21-11-9-8-10-12-21/h8-14H,1-7H3
InChIKeyWBSDBKBBZOVGLV-UHFFFAOYSA-N
XLogP6.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-methoxy-3,5-dimethylphenyl)methyl]-2,6-dimethylphenyl] benzoate
CID 23593069
(3,4-dimethoxy-5-methylphenyl) benzoate
CID 71511932
[4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5-trimethylphenyl]-2,3,6-trimethylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 58003181
2-(4-methoxy-2,3,5-trimethylphenyl)indolizine-1-carboxylic acid
CID 4006368
(2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl) benzoate
CID 23741616
(2-benzoyl-4,6-dimethylphenyl) benzoate
CID 141250028
[2,6-ditert-butyl-4-(3,5-ditert-butyl-4-methoxyphenyl)phenyl] benzoate
CID 58805696
3,4-dibenzoyloxy-5-methoxybenzoic acid
CID 90121898
5-(4-methoxy-2,3,5-trimethylphenyl)thiophene-3-carboxylic acid
CID 98020174
[2,6-dibromo-4-[2-(3,5-dibromo-4-methoxyphenyl)propan-2-yl]phenyl] benzoate
CID 58805686
[4-[9-(4-methoxy-3,5-dimethylphenyl)fluoren-9-yl]-2,6-dimethylphenyl] 4-acetylbenzoate
CID 58943091
(2-acetyl-3-iodo-5,6-dimethoxyphenyl) benzoate
CID 102303506

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxy-2,3,5-trimethylphenyl)-2,3,6-trimethylphenyl] benzoate?
The IUPAC name of [4-(4-methoxy-2,3,5-trimethylphenyl)-2,3,6-trimethylphenyl] benzoate (CID 58805684) is [4-(4-methoxy-2,3,5-trimethylphenyl)-2,3,6-trimethylphenyl] benzoate.
What is the SMILES notation for [4-(4-methoxy-2,3,5-trimethylphenyl)-2,3,6-trimethylphenyl] benzoate?
The canonical SMILES for [4-(4-methoxy-2,3,5-trimethylphenyl)-2,3,6-trimethylphenyl] benzoate is COc1c(C)cc(-c2cc(C)c(OC(=O)c3ccccc3)c(C)c2C)c(C)c1C.
What is the InChIKey of [4-(4-methoxy-2,3,5-trimethylphenyl)-2,3,6-trimethylphenyl] benzoate?
The InChIKey is WBSDBKBBZOVGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O3/c1-15-13-22(17(3)19(5)24(15)28-7)23-14-16(2)25(20(6)18(23)4)29-26(27)21-11-9-8-10-12-21/h8-14H,1-7H3.
What are the key properties of [4-(4-methoxy-2,3,5-trimethylphenyl)-2,3,6-trimethylphenyl] benzoate?
[4-(4-methoxy-2,3,5-trimethylphenyl)-2,3,6-trimethylphenyl] benzoate has a molecular weight of 388.51 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxy-2,3,5-trimethylphenyl)-2,3,6-trimethylphenyl] benzoate is sourced from PubChem (CID 58805684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).