[3-[5-[(2-hydroxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate

C23H16N2O6 — CID 1342600

IUPAC[3-[5-[(2-hydroxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4O)cc3C2=O)c1
InChIInChI=1S/C23H16N2O6/c1-13(26)31-16-6-4-5-15(12-16)25-22(29)17-10-9-14(11-18(17)23(25)30)21(28)24-19-7-2-3-8-20(19)27/h2-12,27H,1H3,(H,24,28)
InChIKeyNFGSSUYJHNQEEX-UHFFFAOYSA-N
MW416.39 g/mol
LogP3.37
Rot. Bonds4

About [3-[5-[(2-hydroxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate

[3-[5-[(2-hydroxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate (PubChem CID 1342600) has the molecular formula C23H16N2O6 and a molecular weight of 416.39 g/mol. Its IUPAC name is [3-[5-[(2-hydroxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[5-[(2-hydroxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate
PubChem CID1342600
Molecular FormulaC23H16N2O6
Molecular Weight416.39 g/mol
Exact Mass416.10
IUPAC Name[3-[5-[(2-hydroxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4O)cc3C2=O)c1
InChIInChI=1S/C23H16N2O6/c1-13(26)31-16-6-4-5-15(12-16)25-22(29)17-10-9-14(11-18(17)23(25)30)21(28)24-19-7-2-3-8-20(19)27/h2-12,27H,1H3,(H,24,28)
InChIKeyNFGSSUYJHNQEEX-UHFFFAOYSA-N
XLogP3.37
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyphenyl)-2-(3-methoxyphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1238748
[3-[[2-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108928011
2-(4-benzoylphenyl)-N-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 3605111
dimethyl 2-[[2-(3-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,4-dicarboxylate
CID 4644405
[3-[[2-[(4-pyrrol-1-ylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108928052
N-(2-methoxyphenyl)-2-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 1117009
[3-[[2-[(4-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108927976
[3-[[2-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928633
N-(2-ethylphenyl)-2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1329424
3-[[2-(3-benzoylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 3285684
2-(4-ethoxyphenyl)-N-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 27166980
N-(3-iodophenyl)-2-[3-[(3-iodophenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3492403

Frequently Asked Questions

What is the IUPAC name of [3-[5-[(2-hydroxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate?
The IUPAC name of [3-[5-[(2-hydroxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate (CID 1342600) is [3-[5-[(2-hydroxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate.
What is the SMILES notation for [3-[5-[(2-hydroxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate?
The canonical SMILES for [3-[5-[(2-hydroxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate is CC(=O)Oc1cccc(N2C(=O)c3ccc(C(=O)Nc4ccccc4O)cc3C2=O)c1.
What is the InChIKey of [3-[5-[(2-hydroxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate?
The InChIKey is NFGSSUYJHNQEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O6/c1-13(26)31-16-6-4-5-15(12-16)25-22(29)17-10-9-14(11-18(17)23(25)30)21(28)24-19-7-2-3-8-20(19)27/h2-12,27H,1H3,(H,24,28).
What are the key properties of [3-[5-[(2-hydroxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate?
[3-[5-[(2-hydroxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate has a molecular weight of 416.39 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[(2-hydroxyphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenyl] acetate is sourced from PubChem (CID 1342600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).