methyl 2-[4-(2-chlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]acetate

C22H23ClN2O5 — CID 134915367

IUPACmethyl 2-[4-(2-chlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]acetate
SMILESCOC(=O)CC1ON(Cc2cccc3c2OC(C)(C)C3)C(=O)N1c1ccccc1Cl
InChIInChI=1S/C22H23ClN2O5/c1-22(2)12-14-7-6-8-15(20(14)29-22)13-24-21(27)25(17-10-5-4-9-16(17)23)18(30-24)11-19(26)28-3/h4-10,18H,11-13H2,1-3H3
InChIKeyBIFDUGHDQXZEJL-UHFFFAOYSA-N
MW430.89 g/mol
LogP4.32
Rot. Bonds5

About methyl 2-[4-(2-chlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]acetate

methyl 2-[4-(2-chlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]acetate (PubChem CID 134915367) has the molecular formula C22H23ClN2O5 and a molecular weight of 430.89 g/mol. Its IUPAC name is methyl 2-[4-(2-chlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-chlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]acetate
PubChem CID134915367
Molecular FormulaC22H23ClN2O5
Molecular Weight430.89 g/mol
Exact Mass430.13
IUPAC Namemethyl 2-[4-(2-chlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]acetate
SMILESCOC(=O)CC1ON(Cc2cccc3c2OC(C)(C)C3)C(=O)N1c1ccccc1Cl
InChIInChI=1S/C22H23ClN2O5/c1-22(2)12-14-7-6-8-15(20(14)29-22)13-24-21(27)25(17-10-5-4-9-16(17)23)18(30-24)11-19(26)28-3/h4-10,18H,11-13H2,1-3H3
InChIKeyBIFDUGHDQXZEJL-UHFFFAOYSA-N
XLogP4.32
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-chlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]acetate?
The IUPAC name of methyl 2-[4-(2-chlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]acetate (CID 134915367) is methyl 2-[4-(2-chlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]acetate.
What is the SMILES notation for methyl 2-[4-(2-chlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]acetate?
The canonical SMILES for methyl 2-[4-(2-chlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]acetate is COC(=O)CC1ON(Cc2cccc3c2OC(C)(C)C3)C(=O)N1c1ccccc1Cl.
What is the InChIKey of methyl 2-[4-(2-chlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]acetate?
The InChIKey is BIFDUGHDQXZEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O5/c1-22(2)12-14-7-6-8-15(20(14)29-22)13-24-21(27)25(17-10-5-4-9-16(17)23)18(30-24)11-19(26)28-3/h4-10,18H,11-13H2,1-3H3.
What are the key properties of methyl 2-[4-(2-chlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]acetate?
methyl 2-[4-(2-chlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]acetate has a molecular weight of 430.89 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-chlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]acetate is sourced from PubChem (CID 134915367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).