methyl 3-[5-[(4-aminobenzoyl)amino]-1,3-dioxoisoindol-2-yl]benzoate

C23H17N3O5 — CID 23850036

IUPACmethyl 3-[5-[(4-aminobenzoyl)amino]-1,3-dioxoisoindol-2-yl]benzoate
SMILESCOC(=O)c1cccc(N2C(=O)c3ccc(NC(=O)c4ccc(N)cc4)cc3C2=O)c1
InChIInChI=1S/C23H17N3O5/c1-31-23(30)14-3-2-4-17(11-14)26-21(28)18-10-9-16(12-19(18)22(26)29)25-20(27)13-5-7-15(24)8-6-13/h2-12H,24H2,1H3,(H,25,27)
InChIKeyWLVUHRWTECRUCT-UHFFFAOYSA-N
MW415.41 g/mol
LogP3.11
Rot. Bonds4

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

methyl 3-[5-[(4-aminobenzoyl)amino]-1,3-dioxoisoindol-2-yl]benzoate (PubChem CID 23850036) has the molecular formula C23H17N3O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is methyl 3-[5-[(4-aminobenzoyl)amino]-1,3-dioxoisoindol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-[(4-aminobenzoyl)amino]-1,3-dioxoisoindol-2-yl]benzoate
PubChem CID23850036
Molecular FormulaC23H17N3O5
Molecular Weight415.41 g/mol
Exact Mass415.12
IUPAC Namemethyl 3-[5-[(4-aminobenzoyl)amino]-1,3-dioxoisoindol-2-yl]benzoate
SMILESCOC(=O)c1cccc(N2C(=O)c3ccc(NC(=O)c4ccc(N)cc4)cc3C2=O)c1
InChIInChI=1S/C23H17N3O5/c1-31-23(30)14-3-2-4-17(11-14)26-21(28)18-10-9-16(12-19(18)22(26)29)25-20(27)13-5-7-15(24)8-6-13/h2-12H,24H2,1H3,(H,25,27)
InChIKeyWLVUHRWTECRUCT-UHFFFAOYSA-N
XLogP3.11
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 5009646
methyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate
CID 998530
methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823415
N-(3-iodophenyl)-2-[3-[(3-iodophenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3492403
propyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate
CID 19177391
methyl 3-[[2-(2-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
CID 4114720
dimethyl 2-[[2-(3-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,4-dicarboxylate
CID 4644405
N-[2-(4-bromophenyl)-1,3-dioxoisoindol-5-yl]benzamide
CID 15991864
3-amino-N-[2-[4-(4-chlorophenoxy)phenyl]-1,3-dioxoisoindol-5-yl]benzamide
CID 23908930
methyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxymethyl]benzoate
CID 42980004
3-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 3285684
3-(1,3-dioxoisoindol-2-yl)-N-(4-propan-2-yloxyphenyl)benzamide
CID 19177383

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(4-aminobenzoyl)amino]-1,3-dioxoisoindol-2-yl]benzoate?
The IUPAC name of methyl 3-[5-[(4-aminobenzoyl)amino]-1,3-dioxoisoindol-2-yl]benzoate (CID 23850036) is methyl 3-[5-[(4-aminobenzoyl)amino]-1,3-dioxoisoindol-2-yl]benzoate.
What is the SMILES notation for methyl 3-[5-[(4-aminobenzoyl)amino]-1,3-dioxoisoindol-2-yl]benzoate?
The canonical SMILES for methyl 3-[5-[(4-aminobenzoyl)amino]-1,3-dioxoisoindol-2-yl]benzoate is COC(=O)c1cccc(N2C(=O)c3ccc(NC(=O)c4ccc(N)cc4)cc3C2=O)c1.
What is the InChIKey of methyl 3-[5-[(4-aminobenzoyl)amino]-1,3-dioxoisoindol-2-yl]benzoate?
The InChIKey is WLVUHRWTECRUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O5/c1-31-23(30)14-3-2-4-17(11-14)26-21(28)18-10-9-16(12-19(18)22(26)29)25-20(27)13-5-7-15(24)8-6-13/h2-12H,24H2,1H3,(H,25,27).
What are the key properties of methyl 3-[5-[(4-aminobenzoyl)amino]-1,3-dioxoisoindol-2-yl]benzoate?
methyl 3-[5-[(4-aminobenzoyl)amino]-1,3-dioxoisoindol-2-yl]benzoate has a molecular weight of 415.41 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(4-aminobenzoyl)amino]-1,3-dioxoisoindol-2-yl]benzoate is sourced from PubChem (CID 23850036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).