ethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

C18H15NO4 — CID 684107

IUPACethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc(C)c1)C2=O
InChIInChI=1S/C18H15NO4/c1-3-23-18(22)12-7-8-14-15(10-12)17(21)19(16(14)20)13-6-4-5-11(2)9-13/h4-10H,3H2,1-2H3
InChIKeyXNKXPBXDRCMITG-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.97
Rot. Bonds3

About ethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate

ethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 684107) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is ethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID684107
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Nameethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc(C)c1)C2=O
InChIInChI=1S/C18H15NO4/c1-3-23-18(22)12-7-8-14-15(10-12)17(21)19(16(14)20)13-6-4-5-11(2)9-13/h4-10H,3H2,1-2H3
InChIKeyXNKXPBXDRCMITG-UHFFFAOYSA-N
XLogP2.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of ethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 684107) is ethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for ethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is CCOC(=O)c1ccc2c(c1)C(=O)N(c1cccc(C)c1)C2=O.
What is the InChIKey of ethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is XNKXPBXDRCMITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-3-23-18(22)12-7-8-14-15(10-12)17(21)19(16(14)20)13-6-4-5-11(2)9-13/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate?
ethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 309.32 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 684107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).