(2,4,6-trimethylphenyl) 3,4,5-trimethoxybenzoate

C19H22O5 — CID 8915383

IUPAC(2,4,6-trimethylphenyl) 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2c(C)cc(C)cc2C)cc(OC)c1OC
InChIInChI=1S/C19H22O5/c1-11-7-12(2)17(13(3)8-11)24-19(20)14-9-15(21-4)18(23-6)16(10-14)22-5/h7-10H,1-6H3
InChIKeyHHNOEJPQLJDKGR-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.86
Rot. Bonds5

About (2,4,6-trimethylphenyl) 3,4,5-trimethoxybenzoate

(2,4,6-trimethylphenyl) 3,4,5-trimethoxybenzoate (PubChem CID 8915383) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) 3,4,5-trimethoxybenzoate
PubChem CID8915383
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name(2,4,6-trimethylphenyl) 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2c(C)cc(C)cc2C)cc(OC)c1OC
InChIInChI=1S/C19H22O5/c1-11-7-12(2)17(13(3)8-11)24-19(20)14-9-15(21-4)18(23-6)16(10-14)22-5/h7-10H,1-6H3
InChIKeyHHNOEJPQLJDKGR-UHFFFAOYSA-N
XLogP3.86
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
(2,4,6-trimethylphenyl) 4-methoxy-3-nitrobenzoate
CID 8915402
(4-formylphenyl) 3,4,5-trimethoxybenzoate
CID 780699
(2,4,6-trimethylphenyl) furan-3-carboxylate
CID 134061405
(3-fluoro-5-methylphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 146006913
(4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate
CID 7311951
(3,4,5-trimethoxyphenyl)methyl 3,5-dimethylbenzoate
CID 18154749
(2-chlorophenyl) 3,4,5-trimethoxybenzoate
CID 795484
(4-tert-butyl-2-hydroxyphenyl) 3,4-dimethoxy-5-methylbenzoate
CID 59969118
iodomethyl 3,4,5-trimethoxybenzoate
CID 19866330
naphthalen-2-yl 3,4,5-trimethoxybenzoate
CID 962053
(3,4-dimethoxy-5-methylphenyl) benzoate
CID 71511932

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) 3,4,5-trimethoxybenzoate?
The IUPAC name of (2,4,6-trimethylphenyl) 3,4,5-trimethoxybenzoate (CID 8915383) is (2,4,6-trimethylphenyl) 3,4,5-trimethoxybenzoate.
What is the SMILES notation for (2,4,6-trimethylphenyl) 3,4,5-trimethoxybenzoate?
The canonical SMILES for (2,4,6-trimethylphenyl) 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2c(C)cc(C)cc2C)cc(OC)c1OC.
What is the InChIKey of (2,4,6-trimethylphenyl) 3,4,5-trimethoxybenzoate?
The InChIKey is HHNOEJPQLJDKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5/c1-11-7-12(2)17(13(3)8-11)24-19(20)14-9-15(21-4)18(23-6)16(10-14)22-5/h7-10H,1-6H3.
What are the key properties of (2,4,6-trimethylphenyl) 3,4,5-trimethoxybenzoate?
(2,4,6-trimethylphenyl) 3,4,5-trimethoxybenzoate has a molecular weight of 330.38 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl) 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 8915383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).