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

C21H19BrF2N2O4 — CID 55385257

IUPAC4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]butanamide
SMILESO=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C21H19BrF2N2O4/c22-14-5-8-16-17(12-14)20(29)26(19(16)28)11-1-2-18(27)25-10-9-13-3-6-15(7-4-13)30-21(23)24/h3-8,12,21H,1-2,9-11H2,(H,25,27)
InChIKeyYCJFMSGZLZVYHU-UHFFFAOYSA-N
MW481.29 g/mol
LogP3.79
Rot. Bonds9

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

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]butanamide (PubChem CID 55385257) has the molecular formula C21H19BrF2N2O4 and a molecular weight of 481.29 g/mol. Its IUPAC name is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]butanamide.

Molecular Properties

Compound Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]butanamide
PubChem CID55385257
Molecular FormulaC21H19BrF2N2O4
Molecular Weight481.29 g/mol
Exact Mass480.05
IUPAC Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]butanamide
SMILESO=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C21H19BrF2N2O4/c22-14-5-8-16-17(12-14)20(29)26(19(16)28)11-1-2-18(27)25-10-9-13-3-6-15(7-4-13)30-21(23)24/h3-8,12,21H,1-2,9-11H2,(H,25,27)
InChIKeyYCJFMSGZLZVYHU-UHFFFAOYSA-N
XLogP3.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.29
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide
CID 119434052
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(3-butoxypropyl)butanamide
CID 27682905
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]butanamide
CID 108934852
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-[3-(difluoromethoxy)phenyl]ethyl]butanamide
CID 55722387
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide
CID 27770336
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)ethyl]butanamide
CID 119509332
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]butanamide
CID 39467985
4-(4-bromophenyl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-4-oxobutanamide
CID 27884457
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-piperidin-1-ylethyl)butanamide
CID 55723940
tert-butyl N-[3-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-3-oxopropyl]carbamate
CID 108919110
tert-butyl N-[3-[3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]propylamino]-3-oxopropyl]carbamate
CID 108921633
tert-butyl N-[2-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylamino]-2-oxoethyl]carbamate
CID 108916233

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]butanamide?
The IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]butanamide (CID 55385257) is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]butanamide.
What is the SMILES notation for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]butanamide?
The canonical SMILES for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]butanamide is O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)NCCc1ccc(OC(F)F)cc1.
What is the InChIKey of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]butanamide?
The InChIKey is YCJFMSGZLZVYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF2N2O4/c22-14-5-8-16-17(12-14)20(29)26(19(16)28)11-1-2-18(27)25-10-9-13-3-6-15(7-4-13)30-21(23)24/h3-8,12,21H,1-2,9-11H2,(H,25,27).
What are the key properties of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]butanamide?
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]butanamide has a molecular weight of 481.29 g/mol, XLogP of 3.79, 9 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-[2-[4-(difluoromethoxy)phenyl]ethyl]butanamide is sourced from PubChem (CID 55385257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).