(Z)-3-[3-(2,6-dimethylphenyl)-1,2-oxazol-5-yl]-2-fluorobut-2-enal

C15H14FNO2 — CID 59901043

IUPAC(Z)-3-[3-(2,6-dimethylphenyl)-1,2-oxazol-5-yl]-2-fluorobut-2-enal
SMILESC/C(=C(/F)C=O)c1cc(-c2c(C)cccc2C)no1
InChIInChI=1S/C15H14FNO2/c1-9-5-4-6-10(2)15(9)13-7-14(19-17-13)11(3)12(16)8-18/h4-8H,1-3H3/b12-11-
InChIKeyNOZKYHPNOYPXGU-QXMHVHEDSA-N
MW259.28 g/mol
LogP3.86
Rot. Bonds3

About (Z)-3-[3-(2,6-dimethylphenyl)-1,2-oxazol-5-yl]-2-fluorobut-2-enal

(Z)-3-[3-(2,6-dimethylphenyl)-1,2-oxazol-5-yl]-2-fluorobut-2-enal (PubChem CID 59901043) has the molecular formula C15H14FNO2 and a molecular weight of 259.28 g/mol. Its IUPAC name is (Z)-3-[3-(2,6-dimethylphenyl)-1,2-oxazol-5-yl]-2-fluorobut-2-enal.

Molecular Properties

Compound Name(Z)-3-[3-(2,6-dimethylphenyl)-1,2-oxazol-5-yl]-2-fluorobut-2-enal
PubChem CID59901043
Molecular FormulaC15H14FNO2
Molecular Weight259.28 g/mol
Exact Mass259.10
IUPAC Name(Z)-3-[3-(2,6-dimethylphenyl)-1,2-oxazol-5-yl]-2-fluorobut-2-enal
SMILESC/C(=C(/F)C=O)c1cc(-c2c(C)cccc2C)no1
InChIInChI=1S/C15H14FNO2/c1-9-5-4-6-10(2)15(9)13-7-14(19-17-13)11(3)12(16)8-18/h4-8H,1-3H3/b12-11-
InChIKeyNOZKYHPNOYPXGU-QXMHVHEDSA-N
XLogP3.86
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 53.86
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 (Z)-3-[3-(2,6-dimethylphenyl)-1,2-oxazol-5-yl]-2-fluorobut-2-enal?
The IUPAC name of (Z)-3-[3-(2,6-dimethylphenyl)-1,2-oxazol-5-yl]-2-fluorobut-2-enal (CID 59901043) is (Z)-3-[3-(2,6-dimethylphenyl)-1,2-oxazol-5-yl]-2-fluorobut-2-enal.
What is the SMILES notation for (Z)-3-[3-(2,6-dimethylphenyl)-1,2-oxazol-5-yl]-2-fluorobut-2-enal?
The canonical SMILES for (Z)-3-[3-(2,6-dimethylphenyl)-1,2-oxazol-5-yl]-2-fluorobut-2-enal is C/C(=C(/F)C=O)c1cc(-c2c(C)cccc2C)no1.
What is the InChIKey of (Z)-3-[3-(2,6-dimethylphenyl)-1,2-oxazol-5-yl]-2-fluorobut-2-enal?
The InChIKey is NOZKYHPNOYPXGU-QXMHVHEDSA-N. The full InChI is InChI=1S/C15H14FNO2/c1-9-5-4-6-10(2)15(9)13-7-14(19-17-13)11(3)12(16)8-18/h4-8H,1-3H3/b12-11-.
What are the key properties of (Z)-3-[3-(2,6-dimethylphenyl)-1,2-oxazol-5-yl]-2-fluorobut-2-enal?
(Z)-3-[3-(2,6-dimethylphenyl)-1,2-oxazol-5-yl]-2-fluorobut-2-enal has a molecular weight of 259.28 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-(2,6-dimethylphenyl)-1,2-oxazol-5-yl]-2-fluorobut-2-enal is sourced from PubChem (CID 59901043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).