2-[(2,4-dimethoxyphenyl)-(2-methylimidazol-1-yl)methyl]propanedioic acid

C16H18N2O6 — CID 161220240

IUPAC2-[(2,4-dimethoxyphenyl)-(2-methylimidazol-1-yl)methyl]propanedioic acid
SMILESCOc1ccc(C(C(C(=O)O)C(=O)O)n2ccnc2C)c(OC)c1
InChIInChI=1S/C16H18N2O6/c1-9-17-6-7-18(9)14(13(15(19)20)16(21)22)11-5-4-10(23-2)8-12(11)24-3/h4-8,13-14H,1-3H3,(H,19,20)(H,21,22)
InChIKeyUXKDYCAEKGQVDA-UHFFFAOYSA-N
MW334.33 g/mol
LogP1.58
Rot. Bonds7

About 2-[(2,4-dimethoxyphenyl)-(2-methylimidazol-1-yl)methyl]propanedioic acid

2-[(2,4-dimethoxyphenyl)-(2-methylimidazol-1-yl)methyl]propanedioic acid (PubChem CID 161220240) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)-(2-methylimidazol-1-yl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)-(2-methylimidazol-1-yl)methyl]propanedioic acid
PubChem CID161220240
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name2-[(2,4-dimethoxyphenyl)-(2-methylimidazol-1-yl)methyl]propanedioic acid
SMILESCOc1ccc(C(C(C(=O)O)C(=O)O)n2ccnc2C)c(OC)c1
InChIInChI=1S/C16H18N2O6/c1-9-17-6-7-18(9)14(13(15(19)20)16(21)22)11-5-4-10(23-2)8-12(11)24-3/h4-8,13-14H,1-3H3,(H,19,20)(H,21,22)
InChIKeyUXKDYCAEKGQVDA-UHFFFAOYSA-N
XLogP1.58
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dimethoxyphenyl)-2-imidazol-1-ylacetic acid
CID 70309960
1-(2,4-dimethoxyphenyl)-2-(2-methylimidazol-1-yl)ethanamine
CID 16781353
(2S)-2-(azepan-1-yl)-2-(2,4-dimethoxyphenyl)acetic acid
CID 93464327
2,3-diamino-3-(2,4-dimethoxyphenyl)propanoic acid
CID 116942209
diethyl 2-(2,4-dimethoxyphenyl)propanedioate
CID 13193850
2-(2-ethoxy-4-methoxyphenyl)propanoic acid
CID 117321879
2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propanoic acid
CID 170823897
(2S)-N-[(4-methoxy-2-pyridinyl)methyl]-N-methyl-2-(2-methylimidazol-1-yl)propanamide
CID 126446714
(1S)-1-[4-methoxy-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethanol
CID 82001790
3-(2,4-dimethoxyphenyl)-2-methyl-3-(methylamino)propanoic acid
CID 116953323
5-methoxy-2-(2-methylimidazol-1-yl)benzoic acid
CID 84695425
4-amino-4-(2,4-dimethoxyphenyl)butan-2-one
CID 116940526

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)-(2-methylimidazol-1-yl)methyl]propanedioic acid?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)-(2-methylimidazol-1-yl)methyl]propanedioic acid (CID 161220240) is 2-[(2,4-dimethoxyphenyl)-(2-methylimidazol-1-yl)methyl]propanedioic acid.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)-(2-methylimidazol-1-yl)methyl]propanedioic acid?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)-(2-methylimidazol-1-yl)methyl]propanedioic acid is COc1ccc(C(C(C(=O)O)C(=O)O)n2ccnc2C)c(OC)c1.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)-(2-methylimidazol-1-yl)methyl]propanedioic acid?
The InChIKey is UXKDYCAEKGQVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6/c1-9-17-6-7-18(9)14(13(15(19)20)16(21)22)11-5-4-10(23-2)8-12(11)24-3/h4-8,13-14H,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-[(2,4-dimethoxyphenyl)-(2-methylimidazol-1-yl)methyl]propanedioic acid?
2-[(2,4-dimethoxyphenyl)-(2-methylimidazol-1-yl)methyl]propanedioic acid has a molecular weight of 334.33 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)-(2-methylimidazol-1-yl)methyl]propanedioic acid is sourced from PubChem (CID 161220240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).