[(2S,3R)-3-[7-acetyloxy-2-(2-chlorophenyl)-5-hydroxy-4-oxochromen-8-yl]pyrrolidin-2-yl]methyl acetate

C24H22ClNO7 — CID 24886149

IUPAC[(2S,3R)-3-[7-acetyloxy-2-(2-chlorophenyl)-5-hydroxy-4-oxochromen-8-yl]pyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1NCC[C@@H]1c1c(OC(C)=O)cc(O)c2c(=O)cc(-c3ccccc3Cl)oc12
InChIInChI=1S/C24H22ClNO7/c1-12(27)31-11-17-15(7-8-26-17)22-21(32-13(2)28)10-19(30)23-18(29)9-20(33-24(22)23)14-5-3-4-6-16(14)25/h3-6,9-10,15,17,26,30H,7-8,11H2,1-2H3/t15-,17+/m0/s1
InChIKeyQOEMTSCVHMNXRS-DOTOQJQBSA-N
MW471.89 g/mol
LogP3.75
Rot. Bonds5

About [(2S,3R)-3-[7-acetyloxy-2-(2-chlorophenyl)-5-hydroxy-4-oxochromen-8-yl]pyrrolidin-2-yl]methyl acetate

[(2S,3R)-3-[7-acetyloxy-2-(2-chlorophenyl)-5-hydroxy-4-oxochromen-8-yl]pyrrolidin-2-yl]methyl acetate (PubChem CID 24886149) has the molecular formula C24H22ClNO7 and a molecular weight of 471.89 g/mol. Its IUPAC name is [(2S,3R)-3-[7-acetyloxy-2-(2-chlorophenyl)-5-hydroxy-4-oxochromen-8-yl]pyrrolidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R)-3-[7-acetyloxy-2-(2-chlorophenyl)-5-hydroxy-4-oxochromen-8-yl]pyrrolidin-2-yl]methyl acetate
PubChem CID24886149
Molecular FormulaC24H22ClNO7
Molecular Weight471.89 g/mol
Exact Mass471.11
IUPAC Name[(2S,3R)-3-[7-acetyloxy-2-(2-chlorophenyl)-5-hydroxy-4-oxochromen-8-yl]pyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1NCC[C@@H]1c1c(OC(C)=O)cc(O)c2c(=O)cc(-c3ccccc3Cl)oc12
InChIInChI=1S/C24H22ClNO7/c1-12(27)31-11-17-15(7-8-26-17)22-21(32-13(2)28)10-19(30)23-18(29)9-20(33-24(22)23)14-5-3-4-6-16(14)25/h3-6,9-10,15,17,26,30H,7-8,11H2,1-2H3/t15-,17+/m0/s1
InChIKeyQOEMTSCVHMNXRS-DOTOQJQBSA-N
XLogP3.75
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.89
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[7-acetyloxy-2-(2-chlorophenyl)-5-hydroxy-4-oxochromen-8-yl]pyrrolidin-2-yl]methyl acetate?
The IUPAC name of [(2S,3R)-3-[7-acetyloxy-2-(2-chlorophenyl)-5-hydroxy-4-oxochromen-8-yl]pyrrolidin-2-yl]methyl acetate (CID 24886149) is [(2S,3R)-3-[7-acetyloxy-2-(2-chlorophenyl)-5-hydroxy-4-oxochromen-8-yl]pyrrolidin-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R)-3-[7-acetyloxy-2-(2-chlorophenyl)-5-hydroxy-4-oxochromen-8-yl]pyrrolidin-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R)-3-[7-acetyloxy-2-(2-chlorophenyl)-5-hydroxy-4-oxochromen-8-yl]pyrrolidin-2-yl]methyl acetate is CC(=O)OC[C@H]1NCC[C@@H]1c1c(OC(C)=O)cc(O)c2c(=O)cc(-c3ccccc3Cl)oc12.
What is the InChIKey of [(2S,3R)-3-[7-acetyloxy-2-(2-chlorophenyl)-5-hydroxy-4-oxochromen-8-yl]pyrrolidin-2-yl]methyl acetate?
The InChIKey is QOEMTSCVHMNXRS-DOTOQJQBSA-N. The full InChI is InChI=1S/C24H22ClNO7/c1-12(27)31-11-17-15(7-8-26-17)22-21(32-13(2)28)10-19(30)23-18(29)9-20(33-24(22)23)14-5-3-4-6-16(14)25/h3-6,9-10,15,17,26,30H,7-8,11H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of [(2S,3R)-3-[7-acetyloxy-2-(2-chlorophenyl)-5-hydroxy-4-oxochromen-8-yl]pyrrolidin-2-yl]methyl acetate?
[(2S,3R)-3-[7-acetyloxy-2-(2-chlorophenyl)-5-hydroxy-4-oxochromen-8-yl]pyrrolidin-2-yl]methyl acetate has a molecular weight of 471.89 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[7-acetyloxy-2-(2-chlorophenyl)-5-hydroxy-4-oxochromen-8-yl]pyrrolidin-2-yl]methyl acetate is sourced from PubChem (CID 24886149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).