2-[(2,6-dimethylphenoxy)methyl]-4-methyl-6-trimethylsilyloxybenzene-1,3-dicarboxylic acid

C21H26O6Si — CID 174607269

IUPAC2-[(2,6-dimethylphenoxy)methyl]-4-methyl-6-trimethylsilyloxybenzene-1,3-dicarboxylic acid
SMILESCc1cccc(C)c1OCc1c(C(=O)O)c(C)cc(O[Si](C)(C)C)c1C(=O)O
InChIInChI=1S/C21H26O6Si/c1-12-8-7-9-13(2)19(12)26-11-15-17(20(22)23)14(3)10-16(18(15)21(24)25)27-28(4,5)6/h7-10H,11H2,1-6H3,(H,22,23)(H,24,25)
InChIKeyNMBSEKFKJMGSHF-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.80
Rot. Bonds7

About 2-[(2,6-dimethylphenoxy)methyl]-4-methyl-6-trimethylsilyloxybenzene-1,3-dicarboxylic acid

2-[(2,6-dimethylphenoxy)methyl]-4-methyl-6-trimethylsilyloxybenzene-1,3-dicarboxylic acid (PubChem CID 174607269) has the molecular formula C21H26O6Si and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-[(2,6-dimethylphenoxy)methyl]-4-methyl-6-trimethylsilyloxybenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[(2,6-dimethylphenoxy)methyl]-4-methyl-6-trimethylsilyloxybenzene-1,3-dicarboxylic acid
PubChem CID174607269
Molecular FormulaC21H26O6Si
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name2-[(2,6-dimethylphenoxy)methyl]-4-methyl-6-trimethylsilyloxybenzene-1,3-dicarboxylic acid
SMILESCc1cccc(C)c1OCc1c(C(=O)O)c(C)cc(O[Si](C)(C)C)c1C(=O)O
InChIInChI=1S/C21H26O6Si/c1-12-8-7-9-13(2)19(12)26-11-15-17(20(22)23)14(3)10-16(18(15)21(24)25)27-28(4,5)6/h7-10H,11H2,1-6H3,(H,22,23)(H,24,25)
InChIKeyNMBSEKFKJMGSHF-UHFFFAOYSA-N
XLogP4.80
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,6-dimethylphenoxy)methyl]-5-methylfuran-2-carboxylic acid
CID 22685434
2-[2-[(2,6-dimethylphenoxy)methyl]-1,3-thiazol-5-yl]acetic acid
CID 82422966
2-fluoro-6-[(2,4,6-trimethylphenyl)methoxy]benzoic acid
CID 107014119
1-[2-[(2,6-dimethylphenoxy)methyl]-4-trimethylsilyloxyphenyl]-2-iminoethanone
CID 123386972
(E)-3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957207
2-[(2,6-dimethylphenoxy)methyl]-4-trimethylsilyloxybenzaldehyde
CID 87211698
5-[(2,6-dimethylphenoxy)methyl]-1-ethyltriazole-4-carboxylic acid
CID 82207177
5-[(2,6-dimethylphenoxy)methyl]-3-methyl-1,2-oxazole
CID 78913723
8-methyl-4-phenylmethoxynaphthalene-2-carboxylic acid
CID 118562139
4-bromooxy-2-hydroxy-3,6-dimethylbenzoic acid
CID 177152774
2-[(3,5-dimethylphenyl)methoxy]-3-methylbenzoic acid
CID 60911444
4-chloro-2-fluoro-6-trimethylsilyloxybenzoic acid
CID 167723816

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylphenoxy)methyl]-4-methyl-6-trimethylsilyloxybenzene-1,3-dicarboxylic acid?
The IUPAC name of 2-[(2,6-dimethylphenoxy)methyl]-4-methyl-6-trimethylsilyloxybenzene-1,3-dicarboxylic acid (CID 174607269) is 2-[(2,6-dimethylphenoxy)methyl]-4-methyl-6-trimethylsilyloxybenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[(2,6-dimethylphenoxy)methyl]-4-methyl-6-trimethylsilyloxybenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-[(2,6-dimethylphenoxy)methyl]-4-methyl-6-trimethylsilyloxybenzene-1,3-dicarboxylic acid is Cc1cccc(C)c1OCc1c(C(=O)O)c(C)cc(O[Si](C)(C)C)c1C(=O)O.
What is the InChIKey of 2-[(2,6-dimethylphenoxy)methyl]-4-methyl-6-trimethylsilyloxybenzene-1,3-dicarboxylic acid?
The InChIKey is NMBSEKFKJMGSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O6Si/c1-12-8-7-9-13(2)19(12)26-11-15-17(20(22)23)14(3)10-16(18(15)21(24)25)27-28(4,5)6/h7-10H,11H2,1-6H3,(H,22,23)(H,24,25).
What are the key properties of 2-[(2,6-dimethylphenoxy)methyl]-4-methyl-6-trimethylsilyloxybenzene-1,3-dicarboxylic acid?
2-[(2,6-dimethylphenoxy)methyl]-4-methyl-6-trimethylsilyloxybenzene-1,3-dicarboxylic acid has a molecular weight of 402.52 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylphenoxy)methyl]-4-methyl-6-trimethylsilyloxybenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174607269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).