(3-carbamoylphenyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate

C21H14N2O6 — CID 55828982

IUPAC(3-carbamoylphenyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
SMILESNC(=O)c1cccc(OC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c1
InChIInChI=1S/C21H14N2O6/c22-18(24)12-3-1-4-14(9-12)29-21(27)13-6-7-16-17(10-13)20(26)23(19(16)25)11-15-5-2-8-28-15/h1-10H,11H2,(H2,22,24)
InChIKeyWUMXLGPOAGENKB-UHFFFAOYSA-N
MW390.35 g/mol
LogP2.39
Rot. Bonds5

About (3-carbamoylphenyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate

(3-carbamoylphenyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 55828982) has the molecular formula C21H14N2O6 and a molecular weight of 390.35 g/mol. Its IUPAC name is (3-carbamoylphenyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(3-carbamoylphenyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID55828982
Molecular FormulaC21H14N2O6
Molecular Weight390.35 g/mol
Exact Mass390.09
IUPAC Name(3-carbamoylphenyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
SMILESNC(=O)c1cccc(OC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c1
InChIInChI=1S/C21H14N2O6/c22-18(24)12-3-1-4-14(9-12)29-21(27)13-6-7-16-17(10-13)20(26)23(19(16)25)11-15-5-2-8-28-15/h1-10H,11H2,(H2,22,24)
InChIKeyWUMXLGPOAGENKB-UHFFFAOYSA-N
XLogP2.39
TPSA119.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 887709
[2-(3-chlorophenyl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2491125
[2-(3-acetylanilino)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2490951
(2-ethoxy-2-oxoethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 27041622
(2,3,4,5,6-pentafluorophenyl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 16511203
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2491106
[2-(diethylamino)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2490668
3-(4-fluorophenoxy)propyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 31198516
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2490847
(3-methyl-1,2-oxazol-5-yl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 18099878
1-phenylethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 16511063
(2-methoxyphenyl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738829

Frequently Asked Questions

What is the IUPAC name of (3-carbamoylphenyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (3-carbamoylphenyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate (CID 55828982) is (3-carbamoylphenyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (3-carbamoylphenyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (3-carbamoylphenyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate is NC(=O)c1cccc(OC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c1.
What is the InChIKey of (3-carbamoylphenyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is WUMXLGPOAGENKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O6/c22-18(24)12-3-1-4-14(9-12)29-21(27)13-6-7-16-17(10-13)20(26)23(19(16)25)11-15-5-2-8-28-15/h1-10H,11H2,(H2,22,24).
What are the key properties of (3-carbamoylphenyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
(3-carbamoylphenyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 390.35 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylphenyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 55828982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).