(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methylbenzo[g][1]benzofuran-2-carboxylate

C20H18N2O4 — CID 30591489

IUPAC(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methylbenzo[g][1]benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCc2nc(C(C)C)no2)oc2c1ccc1ccccc12
InChIInChI=1S/C20H18N2O4/c1-11(2)19-21-16(26-22-19)10-24-20(23)17-12(3)14-9-8-13-6-4-5-7-15(13)18(14)25-17/h4-9,11H,10H2,1-3H3
InChIKeyOQEGKOVSIFXXDW-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.76
Rot. Bonds4

About (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methylbenzo[g][1]benzofuran-2-carboxylate

(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methylbenzo[g][1]benzofuran-2-carboxylate (PubChem CID 30591489) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methylbenzo[g][1]benzofuran-2-carboxylate.

Molecular Properties

Compound Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methylbenzo[g][1]benzofuran-2-carboxylate
PubChem CID30591489
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methylbenzo[g][1]benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCc2nc(C(C)C)no2)oc2c1ccc1ccccc12
InChIInChI=1S/C20H18N2O4/c1-11(2)19-21-16(26-22-19)10-24-20(23)17-12(3)14-9-8-13-6-4-5-7-15(13)18(14)25-17/h4-9,11H,10H2,1-3H3
InChIKeyOQEGKOVSIFXXDW-UHFFFAOYSA-N
XLogP4.76
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-hydroxybenzoate
CID 55539427
[1-(difluoromethyl)imidazol-2-yl]methyl 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 17461657
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylbenzoyl)benzoate
CID 46528753
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 40766539
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55539936
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-phenylacetyl)amino]benzoate
CID 46528666
3-methyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzo[g][1]benzofuran-2-carboxamide
CID 78839014
(2-oxochromen-7-yl) 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 7920887
3-methyl-N-(3-methylbutyl)benzo[g][1]benzofuran-2-carboxamide
CID 7926460
3-methyl-N-[(1R)-1-phenylethyl]benzo[g][1]benzofuran-2-carboxamide
CID 7945436
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 8639379
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 30591293

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methylbenzo[g][1]benzofuran-2-carboxylate?
The IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methylbenzo[g][1]benzofuran-2-carboxylate (CID 30591489) is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methylbenzo[g][1]benzofuran-2-carboxylate.
What is the SMILES notation for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methylbenzo[g][1]benzofuran-2-carboxylate?
The canonical SMILES for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methylbenzo[g][1]benzofuran-2-carboxylate is Cc1c(C(=O)OCc2nc(C(C)C)no2)oc2c1ccc1ccccc12.
What is the InChIKey of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methylbenzo[g][1]benzofuran-2-carboxylate?
The InChIKey is OQEGKOVSIFXXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-11(2)19-21-16(26-22-19)10-24-20(23)17-12(3)14-9-8-13-6-4-5-7-15(13)18(14)25-17/h4-9,11H,10H2,1-3H3.
What are the key properties of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methylbenzo[g][1]benzofuran-2-carboxylate?
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methylbenzo[g][1]benzofuran-2-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 3-methylbenzo[g][1]benzofuran-2-carboxylate is sourced from PubChem (CID 30591489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).