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

C23H16N2O5 — CID 998530

IUPACmethyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C23H16N2O5/c1-30-23(29)15-8-6-14(7-9-15)20(26)24-16-10-12-17(13-11-16)25-21(27)18-4-2-3-5-19(18)22(25)28/h2-13H,1H3,(H,24,26)
InChIKeyCKKGTOARSCWVNE-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.53
Rot. Bonds4

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

methyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate (PubChem CID 998530) has the molecular formula C23H16N2O5 and a molecular weight of 400.39 g/mol. Its IUPAC name is methyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate
PubChem CID998530
Molecular FormulaC23H16N2O5
Molecular Weight400.39 g/mol
Exact Mass400.11
IUPAC Namemethyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C23H16N2O5/c1-30-23(29)15-8-6-14(7-9-15)20(26)24-16-10-12-17(13-11-16)25-21(27)18-4-2-3-5-19(18)22(25)28/h2-13H,1H3,(H,24,26)
InChIKeyCKKGTOARSCWVNE-UHFFFAOYSA-N
XLogP3.53
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxoisoindol-2-yl)-N-(4-ethylphenyl)benzamide
CID 1188829
4-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzamide
CID 1162393
4-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)benzamide
CID 1068099
methyl 2-[4-[[4-(1,3-dioxoisoindol-2-yl)benzoyl]amino]phenoxy]acetate
CID 4581069
N-(3,5-dimethoxyphenyl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 9096856
methyl 4-[[2-(4-nitrophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
CID 2854078
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-4-nitrobenzamide
CID 3956330
N-[4-(cyanomethyl)phenyl]-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 9260093
3-[[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 5009646
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methoxybenzamide
CID 110352322
N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 108765885
[2-(phenylcarbamoyl)phenyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 1396395

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate (CID 998530) is methyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1.
What is the InChIKey of methyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate?
The InChIKey is CKKGTOARSCWVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O5/c1-30-23(29)15-8-6-14(7-9-15)20(26)24-16-10-12-17(13-11-16)25-21(27)18-4-2-3-5-19(18)22(25)28/h2-13H,1H3,(H,24,26).
What are the key properties of methyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate?
methyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate has a molecular weight of 400.39 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate is sourced from PubChem (CID 998530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).