4-[(Z)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)but-2-en-2-yl]benzonitrile

C19H16N2O2 — CID 144997089

IUPAC4-[(Z)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)but-2-en-2-yl]benzonitrile
SMILESC/C(=C(\C)c1ccc2c(c1)oc(=O)n2C)c1ccc(C#N)cc1
InChIInChI=1S/C19H16N2O2/c1-12(15-6-4-14(11-20)5-7-15)13(2)16-8-9-17-18(10-16)23-19(22)21(17)3/h4-10H,1-3H3/b13-12-
InChIKeyNNQBOPLFRIIFPF-SEYXRHQNSA-N
MW304.35 g/mol
LogP3.95
Rot. Bonds2

About 4-[(Z)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)but-2-en-2-yl]benzonitrile

4-[(Z)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)but-2-en-2-yl]benzonitrile (PubChem CID 144997089) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-[(Z)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)but-2-en-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)but-2-en-2-yl]benzonitrile
PubChem CID144997089
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name4-[(Z)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)but-2-en-2-yl]benzonitrile
SMILESC/C(=C(\C)c1ccc2c(c1)oc(=O)n2C)c1ccc(C#N)cc1
InChIInChI=1S/C19H16N2O2/c1-12(15-6-4-14(11-20)5-7-15)13(2)16-8-9-17-18(10-16)23-19(22)21(17)3/h4-10H,1-3H3/b13-12-
InChIKeyNNQBOPLFRIIFPF-SEYXRHQNSA-N
XLogP3.95
TPSA58.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)but-2-en-2-yl]benzonitrile?
The IUPAC name of 4-[(Z)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)but-2-en-2-yl]benzonitrile (CID 144997089) is 4-[(Z)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)but-2-en-2-yl]benzonitrile.
What is the SMILES notation for 4-[(Z)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)but-2-en-2-yl]benzonitrile?
The canonical SMILES for 4-[(Z)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)but-2-en-2-yl]benzonitrile is C/C(=C(\C)c1ccc2c(c1)oc(=O)n2C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(Z)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)but-2-en-2-yl]benzonitrile?
The InChIKey is NNQBOPLFRIIFPF-SEYXRHQNSA-N. The full InChI is InChI=1S/C19H16N2O2/c1-12(15-6-4-14(11-20)5-7-15)13(2)16-8-9-17-18(10-16)23-19(22)21(17)3/h4-10H,1-3H3/b13-12-.
What are the key properties of 4-[(Z)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)but-2-en-2-yl]benzonitrile?
4-[(Z)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)but-2-en-2-yl]benzonitrile has a molecular weight of 304.35 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)but-2-en-2-yl]benzonitrile is sourced from PubChem (CID 144997089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).