N-(3,5-dibromo-4-hydroxyphenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide

C20H12Br2N2O5 — CID 17296237

IUPACN-(3,5-dibromo-4-hydroxyphenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
SMILESO=C(Nc1cc(Br)c(O)c(Br)c1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIInChI=1S/C20H12Br2N2O5/c21-15-7-11(8-16(22)17(15)25)23-18(26)10-3-4-13-14(6-10)20(28)24(19(13)27)9-12-2-1-5-29-12/h1-8,25H,9H2,(H,23,26)
InChIKeyLQLZREIUSDVZAF-UHFFFAOYSA-N
MW520.13 g/mol
LogP4.56
Rot. Bonds4

About N-(3,5-dibromo-4-hydroxyphenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide

N-(3,5-dibromo-4-hydroxyphenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 17296237) has the molecular formula C20H12Br2N2O5 and a molecular weight of 520.13 g/mol. Its IUPAC name is N-(3,5-dibromo-4-hydroxyphenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(3,5-dibromo-4-hydroxyphenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID17296237
Molecular FormulaC20H12Br2N2O5
Molecular Weight520.13 g/mol
Exact Mass517.91
IUPAC NameN-(3,5-dibromo-4-hydroxyphenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
SMILESO=C(Nc1cc(Br)c(O)c(Br)c1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIInChI=1S/C20H12Br2N2O5/c21-15-7-11(8-16(22)17(15)25)23-18(26)10-3-4-13-14(6-10)20(28)24(19(13)27)9-12-2-1-5-29-12/h1-8,25H,9H2,(H,23,26)
InChIKeyLQLZREIUSDVZAF-UHFFFAOYSA-N
XLogP4.56
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.13
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-difluorophenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 26364452
2-(furan-2-ylmethyl)-1,3-dioxo-N-[3-(pyridine-4-carbonylamino)phenyl]isoindole-5-carboxamide
CID 55610660
2-(furan-2-ylmethyl)-N-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 43025507
N-tert-butyl-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 839536
2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 887709
N-(2,5-dimethylphenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 26909352
N-(2,3-dichlorophenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 46797627
2-(furan-2-ylmethyl)-1,3-dioxo-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]isoindole-5-carboxamide
CID 17361516
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 17360605
N-cyclohexyl-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 2452442
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 16511157
2-(furan-2-ylmethyl)-1,3-dioxo-N-(thiophen-2-ylmethyl)isoindole-5-carboxamide
CID 31302519

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dibromo-4-hydroxyphenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-(3,5-dibromo-4-hydroxyphenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide (CID 17296237) is N-(3,5-dibromo-4-hydroxyphenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-(3,5-dibromo-4-hydroxyphenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-(3,5-dibromo-4-hydroxyphenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide is O=C(Nc1cc(Br)c(O)c(Br)c1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O.
What is the InChIKey of N-(3,5-dibromo-4-hydroxyphenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is LQLZREIUSDVZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Br2N2O5/c21-15-7-11(8-16(22)17(15)25)23-18(26)10-3-4-13-14(6-10)20(28)24(19(13)27)9-12-2-1-5-29-12/h1-8,25H,9H2,(H,23,26).
What are the key properties of N-(3,5-dibromo-4-hydroxyphenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide?
N-(3,5-dibromo-4-hydroxyphenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 520.13 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dibromo-4-hydroxyphenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 17296237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).