N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]but-3-enamide

C17H13FN2O2 — CID 4714601

IUPACN-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]but-3-enamide
SMILESC=CCC(=O)Nc1ccc2oc(-c3cccc(F)c3)nc2c1
InChIInChI=1S/C17H13FN2O2/c1-2-4-16(21)19-13-7-8-15-14(10-13)20-17(22-15)11-5-3-6-12(18)9-11/h2-3,5-10H,1,4H2,(H,19,21)
InChIKeyDMEYKVRYBYUOHI-UHFFFAOYSA-N
MW296.30 g/mol
LogP4.15
Rot. Bonds4

About N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]but-3-enamide

N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]but-3-enamide (PubChem CID 4714601) has the molecular formula C17H13FN2O2 and a molecular weight of 296.30 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]but-3-enamide.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]but-3-enamide
PubChem CID4714601
Molecular FormulaC17H13FN2O2
Molecular Weight296.30 g/mol
Exact Mass296.10
IUPAC NameN-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]but-3-enamide
SMILESC=CCC(=O)Nc1ccc2oc(-c3cccc(F)c3)nc2c1
InChIInChI=1S/C17H13FN2O2/c1-2-4-16(21)19-13-7-8-15-14(10-13)20-17(22-15)11-5-3-6-12(18)9-11/h2-3,5-10H,1,4H2,(H,19,21)
InChIKeyDMEYKVRYBYUOHI-UHFFFAOYSA-N
XLogP4.15
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]thiourea
CID 28689369
N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-3-phenylprop-2-enamide
CID 1322841
N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]naphthalene-2-carboxamide;hydrate
CID 21211890
2-(4-tert-butylphenoxy)-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 23960858
4-tert-butyl-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 23960249
2-(3-fluorophenyl)-N-methyl-1,3-benzoxazol-5-amine
CID 91676646
2,5-dichloro-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1126552
2,3-dichloro-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1324915
1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]ethanone
CID 82299125
N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-3-propoxybenzamide
CID 2268437
2-phenyl-N-(2-phenyl-1,3-benzoxazol-5-yl)acetamide
CID 3013315
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]pentanamide
CID 23964998

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]but-3-enamide?
The IUPAC name of N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]but-3-enamide (CID 4714601) is N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]but-3-enamide.
What is the SMILES notation for N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]but-3-enamide?
The canonical SMILES for N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]but-3-enamide is C=CCC(=O)Nc1ccc2oc(-c3cccc(F)c3)nc2c1.
What is the InChIKey of N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]but-3-enamide?
The InChIKey is DMEYKVRYBYUOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O2/c1-2-4-16(21)19-13-7-8-15-14(10-13)20-17(22-15)11-5-3-6-12(18)9-11/h2-3,5-10H,1,4H2,(H,19,21).
What are the key properties of N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]but-3-enamide?
N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]but-3-enamide has a molecular weight of 296.30 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]but-3-enamide is sourced from PubChem (CID 4714601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).