methyl 4-[5-[(3-methylphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoate

C24H18N2O5 — CID 7282507

IUPACmethyl 4-[5-[(3-methylphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4cccc(C)c4)cc3C2=O)cc1
InChIInChI=1S/C24H18N2O5/c1-14-4-3-5-17(12-14)25-21(27)16-8-11-19-20(13-16)23(29)26(22(19)28)18-9-6-15(7-10-18)24(30)31-2/h3-13H,1-2H3,(H,25,27)
InChIKeyINXBZECLUQTFGC-UHFFFAOYSA-N
MW414.42 g/mol
LogP3.83
Rot. Bonds4

About methyl 4-[5-[(3-methylphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoate

methyl 4-[5-[(3-methylphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoate (PubChem CID 7282507) has the molecular formula C24H18N2O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is methyl 4-[5-[(3-methylphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(3-methylphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoate
PubChem CID7282507
Molecular FormulaC24H18N2O5
Molecular Weight414.42 g/mol
Exact Mass414.12
IUPAC Namemethyl 4-[5-[(3-methylphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4cccc(C)c4)cc3C2=O)cc1
InChIInChI=1S/C24H18N2O5/c1-14-4-3-5-17(12-14)25-21(27)16-8-11-19-20(13-16)23(29)26(22(19)28)18-9-6-15(7-10-18)24(30)31-2/h3-13H,1-2H3,(H,25,27)
InChIKeyINXBZECLUQTFGC-UHFFFAOYSA-N
XLogP3.83
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(3-methylphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[(3-methylphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoate (CID 7282507) is methyl 4-[5-[(3-methylphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[(3-methylphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[(3-methylphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoate is COC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4cccc(C)c4)cc3C2=O)cc1.
What is the InChIKey of methyl 4-[5-[(3-methylphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoate?
The InChIKey is INXBZECLUQTFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5/c1-14-4-3-5-17(12-14)25-21(27)16-8-11-19-20(13-16)23(29)26(22(19)28)18-9-6-15(7-10-18)24(30)31-2/h3-13H,1-2H3,(H,25,27).
What are the key properties of methyl 4-[5-[(3-methylphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoate?
methyl 4-[5-[(3-methylphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoate has a molecular weight of 414.42 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(3-methylphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]benzoate is sourced from PubChem (CID 7282507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).