[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate

C20H16BrClN2O4 — CID 55495599

IUPAC[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
SMILESC=C1c2ccccc2C(=O)N1CCC(=O)OCC(=O)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C20H16BrClN2O4/c1-12-14-4-2-3-5-15(14)20(27)24(12)9-8-19(26)28-11-18(25)23-17-7-6-13(21)10-16(17)22/h2-7,10H,1,8-9,11H2,(H,23,25)
InChIKeyOVLDVPXVKKCUJK-UHFFFAOYSA-N
MW463.72 g/mol
LogP4.10
Rot. Bonds6

About [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate

[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate (PubChem CID 55495599) has the molecular formula C20H16BrClN2O4 and a molecular weight of 463.72 g/mol. Its IUPAC name is [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
PubChem CID55495599
Molecular FormulaC20H16BrClN2O4
Molecular Weight463.72 g/mol
Exact Mass462.00
IUPAC Name[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
SMILESC=C1c2ccccc2C(=O)N1CCC(=O)OCC(=O)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C20H16BrClN2O4/c1-12-14-4-2-3-5-15(14)20(27)24(12)9-8-19(26)28-11-18(25)23-17-7-6-13(21)10-16(17)22/h2-7,10H,1,8-9,11H2,(H,23,25)
InChIKeyOVLDVPXVKKCUJK-UHFFFAOYSA-N
XLogP4.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.72
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-benzoylanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 42384931
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 16579571
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 42040954
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3913836
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 42385366
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoate
CID 55375205
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-(3-methylanilino)-4-oxobutanoate
CID 17261039
N-(4-bromo-2-chlorophenyl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetamide
CID 51536649
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 55467936
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363349
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554656
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-(cyclohexylamino)-4-oxobutanoate
CID 17258306

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate?
The IUPAC name of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate (CID 55495599) is [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate is C=C1c2ccccc2C(=O)N1CCC(=O)OCC(=O)Nc1ccc(Br)cc1Cl.
What is the InChIKey of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate?
The InChIKey is OVLDVPXVKKCUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN2O4/c1-12-14-4-2-3-5-15(14)20(27)24(12)9-8-19(26)28-11-18(25)23-17-7-6-13(21)10-16(17)22/h2-7,10H,1,8-9,11H2,(H,23,25).
What are the key properties of [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate?
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate has a molecular weight of 463.72 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate is sourced from PubChem (CID 55495599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).