[5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazol-3-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate

C22H18N2O5 — CID 45497881

IUPAC[5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazol-3-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate
SMILESCC1Cc2cc(-c3cc(COC(=O)Cc4noc5ccccc45)no3)ccc2O1
InChIInChI=1S/C22H18N2O5/c1-13-8-15-9-14(6-7-19(15)27-13)21-10-16(23-29-21)12-26-22(25)11-18-17-4-2-3-5-20(17)28-24-18/h2-7,9-10,13H,8,11-12H2,1H3
InChIKeyVCJROMIVMRRNBT-UHFFFAOYSA-N
MW390.40 g/mol
LogP4.09
Rot. Bonds5

About [5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazol-3-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate

[5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazol-3-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate (PubChem CID 45497881) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is [5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazol-3-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazol-3-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate
PubChem CID45497881
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Name[5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazol-3-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate
SMILESCC1Cc2cc(-c3cc(COC(=O)Cc4noc5ccccc45)no3)ccc2O1
InChIInChI=1S/C22H18N2O5/c1-13-8-15-9-14(6-7-19(15)27-13)21-10-16(23-29-21)12-26-22(25)11-18-17-4-2-3-5-20(17)28-24-18/h2-7,9-10,13H,8,11-12H2,1H3
InChIKeyVCJROMIVMRRNBT-UHFFFAOYSA-N
XLogP4.09
TPSA87.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazol-3-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate?
The IUPAC name of [5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazol-3-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate (CID 45497881) is [5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazol-3-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate.
What is the SMILES notation for [5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazol-3-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate?
The canonical SMILES for [5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazol-3-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate is CC1Cc2cc(-c3cc(COC(=O)Cc4noc5ccccc45)no3)ccc2O1.
What is the InChIKey of [5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazol-3-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate?
The InChIKey is VCJROMIVMRRNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O5/c1-13-8-15-9-14(6-7-19(15)27-13)21-10-16(23-29-21)12-26-22(25)11-18-17-4-2-3-5-20(17)28-24-18/h2-7,9-10,13H,8,11-12H2,1H3.
What are the key properties of [5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazol-3-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate?
[5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazol-3-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate has a molecular weight of 390.40 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazol-3-yl]methyl 2-(1,2-benzoxazol-3-yl)acetate is sourced from PubChem (CID 45497881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).