2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate

C21H20ClNO4 — CID 7209289

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)OCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClNO4/c1-13(2)18(14-7-9-15(22)10-8-14)21(26)27-12-11-23-19(24)16-5-3-4-6-17(16)20(23)25/h3-10,13,18H,11-12H2,1-2H3/t18-/m0/s1
InChIKeyNJSDEBIPJDEQOB-SFHVURJKSA-N
MW385.85 g/mol
LogP3.92
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate

2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 7209289) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID7209289
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)[C@H](C(=O)OCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClNO4/c1-13(2)18(14-7-9-15(22)10-8-14)21(26)27-12-11-23-19(24)16-5-3-4-6-17(16)20(23)25/h3-10,13,18H,11-12H2,1-2H3/t18-/m0/s1
InChIKeyNJSDEBIPJDEQOB-SFHVURJKSA-N
XLogP3.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl 2-(N-methylanilino)propanoate
CID 10970209
N-[(2S)-1-(4-chlorophenyl)propan-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 51949788
2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-2-(2,2,2-trifluoroethoxy)propanoate
CID 99803552
2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate
CID 2504001
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(benzenesulfonamido)-3-methylbutanoate
CID 4650761
2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethyl acetate
CID 16720658
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
2-(2-propan-2-yloxyethyl)isoindole-1,3-dione
CID 58120400
propan-2-yl 2-chloro-4-(1,3-dioxoisoindol-2-yl)butanoate
CID 133080817
2-[1-[4-(4-chlorophenyl)phenyl]ethoxymethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
CID 18173190
[2-oxo-2-(4-phenylphenyl)ethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209368
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-benzoyl-N-(4-chlorophenyl)carbamothioate
CID 503684

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate (CID 7209289) is 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate is CC(C)[C@H](C(=O)OCCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is NJSDEBIPJDEQOB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-13(2)18(14-7-9-15(22)10-8-14)21(26)27-12-11-23-19(24)16-5-3-4-6-17(16)20(23)25/h3-10,13,18H,11-12H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate?
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 385.85 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 7209289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).