2-(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid

C19H17NO6 — CID 162637769

IUPAC2-(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid
SMILESCOC(=O)c1cc(C)cc(C(C(=O)O)N2Cc3ccccc3C2=O)c1O
InChIInChI=1S/C19H17NO6/c1-10-7-13(16(21)14(8-10)19(25)26-2)15(18(23)24)20-9-11-5-3-4-6-12(11)17(20)22/h3-8,15,21H,9H2,1-2H3,(H,23,24)
InChIKeyIJSJLWYVFMQCRN-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.27
Rot. Bonds4

About 2-(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid

2-(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid (PubChem CID 162637769) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is 2-(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid
PubChem CID162637769
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Name2-(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid
SMILESCOC(=O)c1cc(C)cc(C(C(=O)O)N2Cc3ccccc3C2=O)c1O
InChIInChI=1S/C19H17NO6/c1-10-7-13(16(21)14(8-10)19(25)26-2)15(18(23)24)20-9-11-5-3-4-6-12(11)17(20)22/h3-8,15,21H,9H2,1-2H3,(H,23,24)
InChIKeyIJSJLWYVFMQCRN-UHFFFAOYSA-N
XLogP2.27
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-chloro-2-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid
CID 146381555
2-[(1S)-2-oxo-1-phenylpropyl]-3H-isoindol-1-one
CID 118594278
methyl (2R)-2-amino-2-phenylacetate;methyl (2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetate
CID 161202330
(2R)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 7062090
(2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 54278547
2-[2-hydroxy-3-methoxy-6-(pyrrolidin-1-ylmethyl)phenyl]-2-(3-oxo-1H-isoindol-2-yl)acetic acid
CID 163316297
diethyl 5-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetyl]amino]benzene-1,3-dicarboxylate
CID 20862751
2-(3-oxo-1H-isoindol-2-yl)propanoate
CID 4178065
ethyl 2-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetyl]amino]acetate
CID 92688363
ethyl 2-(4-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetate
CID 101264163
methyl (2R)-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate
CID 7086124
N-(3,5-dimethylphenyl)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 20905754

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid?
The IUPAC name of 2-(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid (CID 162637769) is 2-(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid.
What is the SMILES notation for 2-(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid?
The canonical SMILES for 2-(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid is COC(=O)c1cc(C)cc(C(C(=O)O)N2Cc3ccccc3C2=O)c1O.
What is the InChIKey of 2-(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid?
The InChIKey is IJSJLWYVFMQCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6/c1-10-7-13(16(21)14(8-10)19(25)26-2)15(18(23)24)20-9-11-5-3-4-6-12(11)17(20)22/h3-8,15,21H,9H2,1-2H3,(H,23,24).
What are the key properties of 2-(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid?
2-(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid has a molecular weight of 355.35 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetic acid is sourced from PubChem (CID 162637769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).