[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C22H18Cl3NO5 — CID 2299013

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)C[C@@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C22H18Cl3NO5/c1-11(2)7-18(22(30)31-10-19(27)12-3-5-13(23)6-4-12)26-20(28)14-8-16(24)17(25)9-15(14)21(26)29/h3-6,8-9,11,18H,7,10H2,1-2H3/t18-/m0/s1
InChIKeyCHZMPLYGUCWRST-SFHVURJKSA-N
MW482.75 g/mol
LogP5.08
Rot. Bonds7

About [2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate

[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 2299013) has the molecular formula C22H18Cl3NO5 and a molecular weight of 482.75 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
PubChem CID2299013
Molecular FormulaC22H18Cl3NO5
Molecular Weight482.75 g/mol
Exact Mass481.03
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)C[C@@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C22H18Cl3NO5/c1-11(2)7-18(22(30)31-10-19(27)12-3-5-13(23)6-4-12)26-20(28)14-8-16(24)17(25)9-15(14)21(26)29/h3-6,8-9,11,18H,7,10H2,1-2H3/t18-/m0/s1
InChIKeyCHZMPLYGUCWRST-SFHVURJKSA-N
XLogP5.08
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3820243
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7784391
[2-(4-fluorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3751012
[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-4-methylpentanoate
CID 6576063
(2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 6936156
[2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 126184662
(2-amino-2-oxoethyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7951869
[4-[2-[(2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoyl]oxyacetyl]phenyl] benzoate
CID 126182925
2-oxopropyl (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)propanoate
CID 8752153
N-(2-chlorophenyl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 2901149
[2-(4-methylphenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 3671253
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 4127738

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 2299013) is [2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate is CC(C)C[C@@H](C(=O)OCC(=O)c1ccc(Cl)cc1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is CHZMPLYGUCWRST-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18Cl3NO5/c1-11(2)7-18(22(30)31-10-19(27)12-3-5-13(23)6-4-12)26-20(28)14-8-16(24)17(25)9-15(14)21(26)29/h3-6,8-9,11,18H,7,10H2,1-2H3/t18-/m0/s1.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 482.75 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 2299013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).