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

C17H13N3O2 — CID 693659

IUPAC5-(4-methoxyanilino)-2-phenyl-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(Nc2oc(-c3ccccc3)nc2C#N)cc1
InChIInChI=1S/C17H13N3O2/c1-21-14-9-7-13(8-10-14)19-17-15(11-18)20-16(22-17)12-5-3-2-4-6-12/h2-10,19H,1H3
InChIKeyCBFDROYKBKLBOC-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.97
Rot. Bonds4

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

5-(4-methoxyanilino)-2-phenyl-1,3-oxazole-4-carbonitrile (PubChem CID 693659) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 5-(4-methoxyanilino)-2-phenyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-methoxyanilino)-2-phenyl-1,3-oxazole-4-carbonitrile
PubChem CID693659
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name5-(4-methoxyanilino)-2-phenyl-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(Nc2oc(-c3ccccc3)nc2C#N)cc1
InChIInChI=1S/C17H13N3O2/c1-21-14-9-7-13(8-10-14)19-17-15(11-18)20-16(22-17)12-5-3-2-4-6-12/h2-10,19H,1H3
InChIKeyCBFDROYKBKLBOC-UHFFFAOYSA-N
XLogP3.97
TPSA71.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyanilino)-2-phenyl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(4-methoxyanilino)-2-phenyl-1,3-oxazole-4-carbonitrile (CID 693659) is 5-(4-methoxyanilino)-2-phenyl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(4-methoxyanilino)-2-phenyl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(4-methoxyanilino)-2-phenyl-1,3-oxazole-4-carbonitrile is COc1ccc(Nc2oc(-c3ccccc3)nc2C#N)cc1.
What is the InChIKey of 5-(4-methoxyanilino)-2-phenyl-1,3-oxazole-4-carbonitrile?
The InChIKey is CBFDROYKBKLBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c1-21-14-9-7-13(8-10-14)19-17-15(11-18)20-16(22-17)12-5-3-2-4-6-12/h2-10,19H,1H3.
What are the key properties of 5-(4-methoxyanilino)-2-phenyl-1,3-oxazole-4-carbonitrile?
5-(4-methoxyanilino)-2-phenyl-1,3-oxazole-4-carbonitrile has a molecular weight of 291.31 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyanilino)-2-phenyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 693659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).