2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid

C17H13NO5 — CID 748433

IUPAC2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCOc1ccc(CN2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C17H13NO5/c1-23-12-5-2-10(3-6-12)9-18-15(19)13-7-4-11(17(21)22)8-14(13)16(18)20/h2-8H,9H2,1H3,(H,21,22)
InChIKeyJVIJCICMASYNLD-UHFFFAOYSA-N
MW311.29 g/mol
LogP2.19
Rot. Bonds4

About 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 748433) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID748433
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESCOc1ccc(CN2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C17H13NO5/c1-23-12-5-2-10(3-6-12)9-18-15(19)13-7-4-11(17(21)22)8-14(13)16(18)20/h2-8H,9H2,1H3,(H,21,22)
InChIKeyJVIJCICMASYNLD-UHFFFAOYSA-N
XLogP2.19
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(Furan-2-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 887709
2-benzyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 748193
N-(4-methoxybenzyl)phthalimide
CID 519849
2-(2-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Ethyl)-4-(4'-Ethoxy-1,1'-Biphenyl-4-Yl)-4-Oxobutanoic Acid
CID 448384
2-[(1R)-1-Carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindoline-5-carboxylic acid
CID 7013169
3-((1,3-Dioxoisoindolin-2-yl)methyl)-4-methoxybenzaldehyde
CID 818605
3-(4-methoxyphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 2766023
2-(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carboxylic acid
CID 5309875
1,3-dioxo-2-(2-phenylethyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 734300
5-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-2-methoxybenzoic acid
CID 2451164
2-Ethyl-1,3-dioxoisoindoline-5-carboxylic acid
CID 707457
N-(2-(3,4-Dimethoxyphenyl)ethyl)phthalimide
CID 3996345

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 748433) is 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid is COc1ccc(CN2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is JVIJCICMASYNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c1-23-12-5-2-10(3-6-12)9-18-15(19)13-7-4-11(17(21)22)8-14(13)16(18)20/h2-8H,9H2,1H3,(H,21,22).
What are the key properties of 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 311.29 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 748433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).