4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]butanamide

C21H20BrFN2O4 — CID 46828593

IUPAC4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]butanamide
SMILESCOc1ccc(C(C)NC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)cc1F
InChIInChI=1S/C21H20BrFN2O4/c1-12(13-5-8-18(29-2)17(23)10-13)24-19(26)4-3-9-25-20(27)15-7-6-14(22)11-16(15)21(25)28/h5-8,10-12H,3-4,9H2,1-2H3,(H,24,26)
InChIKeyLFELJALZVVJYON-UHFFFAOYSA-N
MW463.30 g/mol
LogP3.85
Rot. Bonds7

About 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]butanamide

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]butanamide (PubChem CID 46828593) has the molecular formula C21H20BrFN2O4 and a molecular weight of 463.30 g/mol. Its IUPAC name is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]butanamide
PubChem CID46828593
Molecular FormulaC21H20BrFN2O4
Molecular Weight463.30 g/mol
Exact Mass462.06
IUPAC Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]butanamide
SMILESCOc1ccc(C(C)NC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)cc1F
InChIInChI=1S/C21H20BrFN2O4/c1-12(13-5-8-18(29-2)17(23)10-13)24-19(26)4-3-9-25-20(27)15-7-6-14(22)11-16(15)21(25)28/h5-8,10-12H,3-4,9H2,1-2H3,(H,24,26)
InChIKeyLFELJALZVVJYON-UHFFFAOYSA-N
XLogP3.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.30
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]butanamide?
The IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]butanamide (CID 46828593) is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]butanamide?
The canonical SMILES for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]butanamide is COc1ccc(C(C)NC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)cc1F.
What is the InChIKey of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]butanamide?
The InChIKey is LFELJALZVVJYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN2O4/c1-12(13-5-8-18(29-2)17(23)10-13)24-19(26)4-3-9-25-20(27)15-7-6-14(22)11-16(15)21(25)28/h5-8,10-12H,3-4,9H2,1-2H3,(H,24,26).
What are the key properties of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]butanamide?
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]butanamide has a molecular weight of 463.30 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 46828593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).