[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate

C20H15BrClFN2O5 — CID 55375205

IUPAC[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
SMILESO=C(COC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C20H15BrClFN2O5/c21-11-3-5-13-14(8-11)20(29)25(19(13)28)7-1-2-18(27)30-10-17(26)24-16-9-12(22)4-6-15(16)23/h3-6,8-9H,1-2,7,10H2,(H,24,26)
InChIKeyCPZRDIVEVRBVCA-UHFFFAOYSA-N
MW497.70 g/mol
LogP3.80
Rot. Bonds7

About [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 55375205) has the molecular formula C20H15BrClFN2O5 and a molecular weight of 497.70 g/mol. Its IUPAC name is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
PubChem CID55375205
Molecular FormulaC20H15BrClFN2O5
Molecular Weight497.70 g/mol
Exact Mass495.98
IUPAC Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
SMILESO=C(COC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C20H15BrClFN2O5/c21-11-3-5-13-14(8-11)20(29)25(19(13)28)7-1-2-18(27)30-10-17(26)24-16-9-12(22)4-6-15(16)23/h3-6,8-9H,1-2,7,10H2,(H,24,26)
InChIKeyCPZRDIVEVRBVCA-UHFFFAOYSA-N
XLogP3.80
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.70
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363349
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(4-chloro-2-methylphenyl)butanamide
CID 30427994
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,3,4-trifluorophenyl)butanamide
CID 30430903
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 4843748
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 16579571
N-(5-chloro-2-fluorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 2664572
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
CID 33101260
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554656
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
CID 55375708
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 55495599
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,4-dimethylphenyl)butanamide
CID 30426290
1-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108889964

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate (CID 55375205) is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate is O=C(COC(=O)CCCN1C(=O)c2ccc(Br)cc2C1=O)Nc1cc(Cl)ccc1F.
What is the InChIKey of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is CPZRDIVEVRBVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrClFN2O5/c21-11-3-5-13-14(8-11)20(29)25(19(13)28)7-1-2-18(27)30-10-17(26)24-16-9-12(22)4-6-15(16)23/h3-6,8-9H,1-2,7,10H2,(H,24,26).
What are the key properties of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate?
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 497.70 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 55375205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).