2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate

C17H10NO6- — CID 4163716

IUPAC2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C17H11NO6/c1-24-17(23)9-2-5-11(6-3-9)18-14(19)12-7-4-10(16(21)22)8-13(12)15(18)20/h2-8H,1H3,(H,21,22)/p-1
InChIKeySGSUWYULXSQHNT-UHFFFAOYSA-M
MW324.27 g/mol
LogP0.64
Rot. Bonds3

About 2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate

2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 4163716) has the molecular formula C17H10NO6- and a molecular weight of 324.27 g/mol. Its IUPAC name is 2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID4163716
Molecular FormulaC17H10NO6-
Molecular Weight324.27 g/mol
Exact Mass324.05
IUPAC Name2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C17H11NO6/c1-24-17(23)9-2-5-11(6-3-9)18-14(19)12-7-4-10(16(21)22)8-13(12)15(18)20/h2-8H,1H3,(H,21,22)/p-1
InChIKeySGSUWYULXSQHNT-UHFFFAOYSA-M
XLogP0.64
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate 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

methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823415
2-(4-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6920498
1,3-dioxo-2-pyridin-4-ylisoindole-5-carboxylate
CID 5054154
methyl 4-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-1,3-dioxoisoindol-2-yl]benzoate
CID 168601878
methyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
CID 2854078
methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 2831526
3-[[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 5009646
4-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 7046804
2-[4-(4-cyanophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 3651425
2-(4-carbonochloridoylphenyl)-1,3-dioxoisoindole-5-carbonyl chloride
CID 3557802
5-acetyl-2-(4-methoxyphenyl)isoindole-1,3-dione
CID 21024691
methyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate
CID 998530

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 4163716) is 2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate is COC(=O)c1ccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1.
What is the InChIKey of 2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is SGSUWYULXSQHNT-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H11NO6/c1-24-17(23)9-2-5-11(6-3-9)18-14(19)12-7-4-10(16(21)22)8-13(12)15(18)20/h2-8H,1H3,(H,21,22)/p-1.
What are the key properties of 2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate?
2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 324.27 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 4163716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).