[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

C20H16ClNO5 — CID 8521664

IUPAC[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@H](OC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClNO5/c1-11(22-18(24)15-5-3-4-6-16(15)19(22)25)20(26)27-12(2)17(23)13-7-9-14(21)10-8-13/h3-12H,1-2H3/t11-,12-/m0/s1
InChIKeyJVDWZOJQNRNXQK-RYUDHWBXSA-N
MW385.80 g/mol
LogP3.14
Rot. Bonds5

About [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 8521664) has the molecular formula C20H16ClNO5 and a molecular weight of 385.80 g/mol. Its IUPAC name is [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID8521664
Molecular FormulaC20H16ClNO5
Molecular Weight385.80 g/mol
Exact Mass385.07
IUPAC Name[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@H](OC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClNO5/c1-11(22-18(24)15-5-3-4-6-16(15)19(22)25)20(26)27-12(2)17(23)13-7-9-14(21)10-8-13/h3-12H,1-2H3/t11-,12-/m0/s1
InChIKeyJVDWZOJQNRNXQK-RYUDHWBXSA-N
XLogP3.14
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.80
LogP ≤ 53.14
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

[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8521665
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597358
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926677
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926563
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926560
[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926510
propan-2-yl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 75674147
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2435251
[(1S)-2-oxo-1,2-diphenylethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926233
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 7749903
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926243
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7534002

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 8521664) is [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is C[C@H](OC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is JVDWZOJQNRNXQK-RYUDHWBXSA-N. The full InChI is InChI=1S/C20H16ClNO5/c1-11(22-18(24)15-5-3-4-6-16(15)19(22)25)20(26)27-12(2)17(23)13-7-9-14(21)10-8-13/h3-12H,1-2H3/t11-,12-/m0/s1.
What are the key properties of [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 385.80 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 8521664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).