2-(4-fluorophenyl)-3-(1,3-oxazol-2-yl)prop-2-enal

C12H8FNO2 — CID 54180147

IUPAC2-(4-fluorophenyl)-3-(1,3-oxazol-2-yl)prop-2-enal
SMILESO=CC(=Cc1ncco1)c1ccc(F)cc1
InChIInChI=1S/C12H8FNO2/c13-11-3-1-9(2-4-11)10(8-15)7-12-14-5-6-16-12/h1-8H
InChIKeyPBFLARMLKUTXQY-UHFFFAOYSA-N
MW217.20 g/mol
LogP2.55
Rot. Bonds3

About 2-(4-fluorophenyl)-3-(1,3-oxazol-2-yl)prop-2-enal

2-(4-fluorophenyl)-3-(1,3-oxazol-2-yl)prop-2-enal (PubChem CID 54180147) has the molecular formula C12H8FNO2 and a molecular weight of 217.20 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-(1,3-oxazol-2-yl)prop-2-enal.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-(1,3-oxazol-2-yl)prop-2-enal
PubChem CID54180147
Molecular FormulaC12H8FNO2
Molecular Weight217.20 g/mol
Exact Mass217.05
IUPAC Name2-(4-fluorophenyl)-3-(1,3-oxazol-2-yl)prop-2-enal
SMILESO=CC(=Cc1ncco1)c1ccc(F)cc1
InChIInChI=1S/C12H8FNO2/c13-11-3-1-9(2-4-11)10(8-15)7-12-14-5-6-16-12/h1-8H
InChIKeyPBFLARMLKUTXQY-UHFFFAOYSA-N
XLogP2.55
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-(1,3-oxazol-2-yl)prop-2-enal?
The IUPAC name of 2-(4-fluorophenyl)-3-(1,3-oxazol-2-yl)prop-2-enal (CID 54180147) is 2-(4-fluorophenyl)-3-(1,3-oxazol-2-yl)prop-2-enal.
What is the SMILES notation for 2-(4-fluorophenyl)-3-(1,3-oxazol-2-yl)prop-2-enal?
The canonical SMILES for 2-(4-fluorophenyl)-3-(1,3-oxazol-2-yl)prop-2-enal is O=CC(=Cc1ncco1)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-(1,3-oxazol-2-yl)prop-2-enal?
The InChIKey is PBFLARMLKUTXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FNO2/c13-11-3-1-9(2-4-11)10(8-15)7-12-14-5-6-16-12/h1-8H.
What are the key properties of 2-(4-fluorophenyl)-3-(1,3-oxazol-2-yl)prop-2-enal?
2-(4-fluorophenyl)-3-(1,3-oxazol-2-yl)prop-2-enal has a molecular weight of 217.20 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-(1,3-oxazol-2-yl)prop-2-enal is sourced from PubChem (CID 54180147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).