(2S,3S)-2,3-diacetyloxy-4-[(9bR)-9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-4-oxobutanoic acid

C24H21ClN2O8 — CID 59026003

IUPAC(2S,3S)-2,3-diacetyloxy-4-[(9bR)-9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-4-oxobutanoic acid
SMILESCC(=O)O[C@H](C(=O)O)[C@H](OC(C)=O)C(=O)N1CCN2C(=O)c3ccccc3[C@]21c1ccc(Cl)cc1
InChIInChI=1S/C24H21ClN2O8/c1-13(28)34-19(20(23(32)33)35-14(2)29)22(31)27-12-11-26-21(30)17-5-3-4-6-18(17)24(26,27)15-7-9-16(25)10-8-15/h3-10,19-20H,11-12H2,1-2H3,(H,32,33)/t19-,20-,24+/m0/s1
InChIKeyTWYBPWDAOUDBGF-MZLICYQSSA-N
MW500.89 g/mol
LogP1.79
Rot. Bonds6

About (2S,3S)-2,3-diacetyloxy-4-[(9bR)-9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-4-oxobutanoic acid

(2S,3S)-2,3-diacetyloxy-4-[(9bR)-9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-4-oxobutanoic acid (PubChem CID 59026003) has the molecular formula C24H21ClN2O8 and a molecular weight of 500.89 g/mol. Its IUPAC name is (2S,3S)-2,3-diacetyloxy-4-[(9bR)-9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-diacetyloxy-4-[(9bR)-9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-4-oxobutanoic acid
PubChem CID59026003
Molecular FormulaC24H21ClN2O8
Molecular Weight500.89 g/mol
Exact Mass500.10
IUPAC Name(2S,3S)-2,3-diacetyloxy-4-[(9bR)-9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-4-oxobutanoic acid
SMILESCC(=O)O[C@H](C(=O)O)[C@H](OC(C)=O)C(=O)N1CCN2C(=O)c3ccccc3[C@]21c1ccc(Cl)cc1
InChIInChI=1S/C24H21ClN2O8/c1-13(28)34-19(20(23(32)33)35-14(2)29)22(31)27-12-11-26-21(30)17-5-3-4-6-18(17)24(26,27)15-7-9-16(25)10-8-15/h3-10,19-20H,11-12H2,1-2H3,(H,32,33)/t19-,20-,24+/m0/s1
InChIKeyTWYBPWDAOUDBGF-MZLICYQSSA-N
XLogP1.79
TPSA130.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.89
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-2,3-diacetyloxy-4-[(9bR)-9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-diacetyloxy-4-[(9bR)-9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-2,3-diacetyloxy-4-[(9bR)-9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-4-oxobutanoic acid (CID 59026003) is (2S,3S)-2,3-diacetyloxy-4-[(9bR)-9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-2,3-diacetyloxy-4-[(9bR)-9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-2,3-diacetyloxy-4-[(9bR)-9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-4-oxobutanoic acid is CC(=O)O[C@H](C(=O)O)[C@H](OC(C)=O)C(=O)N1CCN2C(=O)c3ccccc3[C@]21c1ccc(Cl)cc1.
What is the InChIKey of (2S,3S)-2,3-diacetyloxy-4-[(9bR)-9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-4-oxobutanoic acid?
The InChIKey is TWYBPWDAOUDBGF-MZLICYQSSA-N. The full InChI is InChI=1S/C24H21ClN2O8/c1-13(28)34-19(20(23(32)33)35-14(2)29)22(31)27-12-11-26-21(30)17-5-3-4-6-18(17)24(26,27)15-7-9-16(25)10-8-15/h3-10,19-20H,11-12H2,1-2H3,(H,32,33)/t19-,20-,24+/m0/s1.
What are the key properties of (2S,3S)-2,3-diacetyloxy-4-[(9bR)-9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-4-oxobutanoic acid?
(2S,3S)-2,3-diacetyloxy-4-[(9bR)-9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-4-oxobutanoic acid has a molecular weight of 500.89 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-diacetyloxy-4-[(9bR)-9b-(4-chlorophenyl)-5-oxo-2,3-dihydroimidazo[2,1-a]isoindol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 59026003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).