2-(1,3-benzodioxol-5-yloxymethyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile

C19H15N3O5 — CID 39308513

IUPAC2-(1,3-benzodioxol-5-yloxymethyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(Nc2oc(COc3ccc4c(c3)OCO4)nc2C#N)cc1
InChIInChI=1S/C19H15N3O5/c1-23-13-4-2-12(3-5-13)21-19-15(9-20)22-18(27-19)10-24-14-6-7-16-17(8-14)26-11-25-16/h2-8,21H,10-11H2,1H3
InChIKeyRACOBACLAKEDMO-UHFFFAOYSA-N
MW365.35 g/mol
LogP3.61
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yloxymethyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile

2-(1,3-benzodioxol-5-yloxymethyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile (PubChem CID 39308513) has the molecular formula C19H15N3O5 and a molecular weight of 365.35 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxymethyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxymethyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile
PubChem CID39308513
Molecular FormulaC19H15N3O5
Molecular Weight365.35 g/mol
Exact Mass365.10
IUPAC Name2-(1,3-benzodioxol-5-yloxymethyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(Nc2oc(COc3ccc4c(c3)OCO4)nc2C#N)cc1
InChIInChI=1S/C19H15N3O5/c1-23-13-4-2-12(3-5-13)21-19-15(9-20)22-18(27-19)10-24-14-6-7-16-17(8-14)26-11-25-16/h2-8,21H,10-11H2,1H3
InChIKeyRACOBACLAKEDMO-UHFFFAOYSA-N
XLogP3.61
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxymethyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxymethyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile (CID 39308513) is 2-(1,3-benzodioxol-5-yloxymethyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxymethyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxymethyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile is COc1ccc(Nc2oc(COc3ccc4c(c3)OCO4)nc2C#N)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxymethyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile?
The InChIKey is RACOBACLAKEDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O5/c1-23-13-4-2-12(3-5-13)21-19-15(9-20)22-18(27-19)10-24-14-6-7-16-17(8-14)26-11-25-16/h2-8,21H,10-11H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yloxymethyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile?
2-(1,3-benzodioxol-5-yloxymethyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile has a molecular weight of 365.35 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxymethyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 39308513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).