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

C22H21Cl2N2O5- — CID 57361709

IUPAC2-[4-(2,4-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]propanoate
SMILESCC(C(=O)[O-])C1ON(Cc2cccc3c2OC(C)(C)C3)C(=O)N1c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H22Cl2N2O5/c1-12(20(27)28)19-26(17-8-7-15(23)9-16(17)24)21(29)25(31-19)11-14-6-4-5-13-10-22(2,3)30-18(13)14/h4-9,12,19H,10-11H2,1-3H3,(H,27,28)/p-1
InChIKeyKCVLUSFLXGTWRE-UHFFFAOYSA-M
MW464.33 g/mol
LogP3.79
Rot. Bonds5

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

2-[4-(2,4-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]propanoate (PubChem CID 57361709) has the molecular formula C22H21Cl2N2O5- and a molecular weight of 464.33 g/mol. Its IUPAC name is 2-[4-(2,4-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]propanoate.

Molecular Properties

Compound Name2-[4-(2,4-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]propanoate
PubChem CID57361709
Molecular FormulaC22H21Cl2N2O5-
Molecular Weight464.33 g/mol
Exact Mass463.08
IUPAC Name2-[4-(2,4-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]propanoate
SMILESCC(C(=O)[O-])C1ON(Cc2cccc3c2OC(C)(C)C3)C(=O)N1c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H22Cl2N2O5/c1-12(20(27)28)19-26(17-8-7-15(23)9-16(17)24)21(29)25(31-19)11-14-6-4-5-13-10-22(2,3)30-18(13)14/h4-9,12,19H,10-11H2,1-3H3,(H,27,28)/p-1
InChIKeyKCVLUSFLXGTWRE-UHFFFAOYSA-M
XLogP3.79
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.33
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]propanoate?
The IUPAC name of 2-[4-(2,4-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]propanoate (CID 57361709) is 2-[4-(2,4-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]propanoate.
What is the SMILES notation for 2-[4-(2,4-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]propanoate?
The canonical SMILES for 2-[4-(2,4-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]propanoate is CC(C(=O)[O-])C1ON(Cc2cccc3c2OC(C)(C)C3)C(=O)N1c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[4-(2,4-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]propanoate?
The InChIKey is KCVLUSFLXGTWRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22Cl2N2O5/c1-12(20(27)28)19-26(17-8-7-15(23)9-16(17)24)21(29)25(31-19)11-14-6-4-5-13-10-22(2,3)30-18(13)14/h4-9,12,19H,10-11H2,1-3H3,(H,27,28)/p-1.
What are the key properties of 2-[4-(2,4-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]propanoate?
2-[4-(2,4-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]propanoate has a molecular weight of 464.33 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-3-oxo-1,2,4-oxadiazolidin-5-yl]propanoate is sourced from PubChem (CID 57361709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).