4-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylbenzene-1,3-dicarboxylic acid

C19H20O6 — CID 151098682

IUPAC4-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylbenzene-1,3-dicarboxylic acid
SMILESCOCCOc1ccccc1Cc1c(C)cc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C19H20O6/c1-12-9-14(18(20)21)11-16(19(22)23)15(12)10-13-5-3-4-6-17(13)25-8-7-24-2/h3-6,9,11H,7-8,10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyMNQUOMFZTUTXFI-UHFFFAOYSA-N
MW344.36 g/mol
LogP3.01
Rot. Bonds8

About 4-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylbenzene-1,3-dicarboxylic acid

4-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylbenzene-1,3-dicarboxylic acid (PubChem CID 151098682) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is 4-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylbenzene-1,3-dicarboxylic acid
PubChem CID151098682
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name4-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylbenzene-1,3-dicarboxylic acid
SMILESCOCCOc1ccccc1Cc1c(C)cc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C19H20O6/c1-12-9-14(18(20)21)11-16(19(22)23)15(12)10-13-5-3-4-6-17(13)25-8-7-24-2/h3-6,9,11H,7-8,10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyMNQUOMFZTUTXFI-UHFFFAOYSA-N
XLogP3.01
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-methoxyethoxy)phenyl]-3-methylbenzoic acid
CID 104660748
4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
4-[(4-methoxyphenyl)methyl]-5-methylbenzene-1,3-dicarboxylic acid
CID 150160399
2-[2-(2-methoxyethoxy)phenyl]-5-methylbenzoic acid
CID 104660750
4-[2-(2-fluorophenoxy)ethoxy]-3-methoxy-5-methylbenzoic acid
CID 145364125
4-(3-methoxypropoxy)-3-methylbenzoic acid
CID 62703570
3-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzoic acid
CID 82827126
4-[2-(2-chlorophenoxy)ethoxy]-3-methylbenzoic acid
CID 107673991
(2,6-dimethyl-4-pyridinyl)-[2-(2-methoxyethoxy)phenyl]methanone
CID 107502643
4-[2-(2-fluorophenoxy)ethoxy]-3-methylbenzoic acid
CID 104651443
1-hydroxy-4-(2-methoxyethoxy)naphthalene-2-carboxylic acid
CID 23464074
4-methyl-2-[2-(2-methylphenoxy)ethoxy]benzoic acid
CID 60651665

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylbenzene-1,3-dicarboxylic acid (CID 151098682) is 4-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylbenzene-1,3-dicarboxylic acid is COCCOc1ccccc1Cc1c(C)cc(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is MNQUOMFZTUTXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6/c1-12-9-14(18(20)21)11-16(19(22)23)15(12)10-13-5-3-4-6-17(13)25-8-7-24-2/h3-6,9,11H,7-8,10H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 4-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylbenzene-1,3-dicarboxylic acid?
4-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 344.36 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 151098682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).