[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate

C23H20ClNO6 — CID 27920828

IUPAC[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C23H20ClNO6/c1-13(20(26)14-4-2-5-16(24)10-14)31-23(29)15-7-8-18-19(11-15)22(28)25(21(18)27)12-17-6-3-9-30-17/h2,4-5,7-8,10-11,13,17H,3,6,9,12H2,1H3/t13-,17-/m0/s1
InChIKeyRGFGSBQMJKLOIL-GUYCJALGSA-N
MW441.87 g/mol
LogP3.54
Rot. Bonds6

About [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate

[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate (PubChem CID 27920828) has the molecular formula C23H20ClNO6 and a molecular weight of 441.87 g/mol. Its IUPAC name is [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate
PubChem CID27920828
Molecular FormulaC23H20ClNO6
Molecular Weight441.87 g/mol
Exact Mass441.10
IUPAC Name[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate
SMILESC[C@H](OC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C23H20ClNO6/c1-13(20(26)14-4-2-5-16(24)10-14)31-23(29)15-7-8-18-19(11-15)22(28)25(21(18)27)12-17-6-3-9-30-17/h2,4-5,7-8,10-11,13,17H,3,6,9,12H2,1H3/t13-,17-/m0/s1
InChIKeyRGFGSBQMJKLOIL-GUYCJALGSA-N
XLogP3.54
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-(3-chlorophenyl)propan-2-yl]-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 51950187
1-(3-chlorophenyl)-2-(oxolan-2-ylmethoxy)propan-1-one
CID 43798313
1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
CID 789609
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 2-[4-(4-methylphenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 4092095
[2-(2,5-dichloroanilino)-2-oxoethyl] 1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxylate
CID 1410740
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 55322712
(3-methylquinoxalin-2-yl)methyl 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46793249
N-[(2-methoxyphenyl)methyl]-1,3-dioxo-N,2-bis(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55968894
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 26202065
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46793266
1,3-dioxo-2-(oxolan-2-ylmethyl)-N-[1-(3-propan-2-yloxyphenyl)ethyl]isoindole-5-carboxamide
CID 46479062
[2-(2,3-dimethylanilino)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 46793156

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate?
The IUPAC name of [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate (CID 27920828) is [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate.
What is the SMILES notation for [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate?
The canonical SMILES for [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate is C[C@H](OC(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O)C(=O)c1cccc(Cl)c1.
What is the InChIKey of [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate?
The InChIKey is RGFGSBQMJKLOIL-GUYCJALGSA-N. The full InChI is InChI=1S/C23H20ClNO6/c1-13(20(26)14-4-2-5-16(24)10-14)31-23(29)15-7-8-18-19(11-15)22(28)25(21(18)27)12-17-6-3-9-30-17/h2,4-5,7-8,10-11,13,17H,3,6,9,12H2,1H3/t13-,17-/m0/s1.
What are the key properties of [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate?
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate has a molecular weight of 441.87 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylate is sourced from PubChem (CID 27920828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).