4-cyano-6-(1-ethoxyethenyl)-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide

C16H16FN3O3 — CID 68585053

IUPAC4-cyano-6-(1-ethoxyethenyl)-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide
SMILESC=C(OCC)c1c(C)c(C#N)c2nc(C(=O)N(C)C)oc2c1F
InChIInChI=1S/C16H16FN3O3/c1-6-22-9(3)11-8(2)10(7-18)13-14(12(11)17)23-15(19-13)16(21)20(4)5/h3,6H2,1-2,4-5H3
InChIKeyMLKVXCRJTIJTFI-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.86
Rot. Bonds4

About 4-cyano-6-(1-ethoxyethenyl)-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide

4-cyano-6-(1-ethoxyethenyl)-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide (PubChem CID 68585053) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is 4-cyano-6-(1-ethoxyethenyl)-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-6-(1-ethoxyethenyl)-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide
PubChem CID68585053
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Name4-cyano-6-(1-ethoxyethenyl)-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide
SMILESC=C(OCC)c1c(C)c(C#N)c2nc(C(=O)N(C)C)oc2c1F
InChIInChI=1S/C16H16FN3O3/c1-6-22-9(3)11-8(2)10(7-18)13-14(12(11)17)23-15(19-13)16(21)20(4)5/h3,6H2,1-2,4-5H3
InChIKeyMLKVXCRJTIJTFI-UHFFFAOYSA-N
XLogP2.86
TPSA79.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-6-(1-ethoxyethenyl)-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide?
The IUPAC name of 4-cyano-6-(1-ethoxyethenyl)-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide (CID 68585053) is 4-cyano-6-(1-ethoxyethenyl)-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide.
What is the SMILES notation for 4-cyano-6-(1-ethoxyethenyl)-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide?
The canonical SMILES for 4-cyano-6-(1-ethoxyethenyl)-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide is C=C(OCC)c1c(C)c(C#N)c2nc(C(=O)N(C)C)oc2c1F.
What is the InChIKey of 4-cyano-6-(1-ethoxyethenyl)-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide?
The InChIKey is MLKVXCRJTIJTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3/c1-6-22-9(3)11-8(2)10(7-18)13-14(12(11)17)23-15(19-13)16(21)20(4)5/h3,6H2,1-2,4-5H3.
What are the key properties of 4-cyano-6-(1-ethoxyethenyl)-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide?
4-cyano-6-(1-ethoxyethenyl)-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide has a molecular weight of 317.32 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-6-(1-ethoxyethenyl)-7-fluoro-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide is sourced from PubChem (CID 68585053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).