5-(3-fluorophenyl)-2-[(4-hydroxyphenyl)methyl]-3-[(E)-prop-1-enyl]-3H-1,2-oxazole-4-carbaldehyde

C20H18FNO3 — CID 56929291

IUPAC5-(3-fluorophenyl)-2-[(4-hydroxyphenyl)methyl]-3-[(E)-prop-1-enyl]-3H-1,2-oxazole-4-carbaldehyde
SMILESC/C=C/C1C(C=O)=C(c2cccc(F)c2)ON1Cc1ccc(O)cc1
InChIInChI=1S/C20H18FNO3/c1-2-4-19-18(13-23)20(15-5-3-6-16(21)11-15)25-22(19)12-14-7-9-17(24)10-8-14/h2-11,13,19,24H,12H2,1H3/b4-2+
InChIKeyZYOMSRYNHNAJNU-DUXPYHPUSA-N
MW339.37 g/mol
LogP3.83
Rot. Bonds5

About 5-(3-fluorophenyl)-2-[(4-hydroxyphenyl)methyl]-3-[(E)-prop-1-enyl]-3H-1,2-oxazole-4-carbaldehyde

5-(3-fluorophenyl)-2-[(4-hydroxyphenyl)methyl]-3-[(E)-prop-1-enyl]-3H-1,2-oxazole-4-carbaldehyde (PubChem CID 56929291) has the molecular formula C20H18FNO3 and a molecular weight of 339.37 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-2-[(4-hydroxyphenyl)methyl]-3-[(E)-prop-1-enyl]-3H-1,2-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(3-fluorophenyl)-2-[(4-hydroxyphenyl)methyl]-3-[(E)-prop-1-enyl]-3H-1,2-oxazole-4-carbaldehyde
PubChem CID56929291
Molecular FormulaC20H18FNO3
Molecular Weight339.37 g/mol
Exact Mass339.13
IUPAC Name5-(3-fluorophenyl)-2-[(4-hydroxyphenyl)methyl]-3-[(E)-prop-1-enyl]-3H-1,2-oxazole-4-carbaldehyde
SMILESC/C=C/C1C(C=O)=C(c2cccc(F)c2)ON1Cc1ccc(O)cc1
InChIInChI=1S/C20H18FNO3/c1-2-4-19-18(13-23)20(15-5-3-6-16(21)11-15)25-22(19)12-14-7-9-17(24)10-8-14/h2-11,13,19,24H,12H2,1H3/b4-2+
InChIKeyZYOMSRYNHNAJNU-DUXPYHPUSA-N
XLogP3.83
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-2-[(4-hydroxyphenyl)methyl]-3-[(E)-prop-1-enyl]-3H-1,2-oxazole-4-carbaldehyde?
The IUPAC name of 5-(3-fluorophenyl)-2-[(4-hydroxyphenyl)methyl]-3-[(E)-prop-1-enyl]-3H-1,2-oxazole-4-carbaldehyde (CID 56929291) is 5-(3-fluorophenyl)-2-[(4-hydroxyphenyl)methyl]-3-[(E)-prop-1-enyl]-3H-1,2-oxazole-4-carbaldehyde.
What is the SMILES notation for 5-(3-fluorophenyl)-2-[(4-hydroxyphenyl)methyl]-3-[(E)-prop-1-enyl]-3H-1,2-oxazole-4-carbaldehyde?
The canonical SMILES for 5-(3-fluorophenyl)-2-[(4-hydroxyphenyl)methyl]-3-[(E)-prop-1-enyl]-3H-1,2-oxazole-4-carbaldehyde is C/C=C/C1C(C=O)=C(c2cccc(F)c2)ON1Cc1ccc(O)cc1.
What is the InChIKey of 5-(3-fluorophenyl)-2-[(4-hydroxyphenyl)methyl]-3-[(E)-prop-1-enyl]-3H-1,2-oxazole-4-carbaldehyde?
The InChIKey is ZYOMSRYNHNAJNU-DUXPYHPUSA-N. The full InChI is InChI=1S/C20H18FNO3/c1-2-4-19-18(13-23)20(15-5-3-6-16(21)11-15)25-22(19)12-14-7-9-17(24)10-8-14/h2-11,13,19,24H,12H2,1H3/b4-2+.
What are the key properties of 5-(3-fluorophenyl)-2-[(4-hydroxyphenyl)methyl]-3-[(E)-prop-1-enyl]-3H-1,2-oxazole-4-carbaldehyde?
5-(3-fluorophenyl)-2-[(4-hydroxyphenyl)methyl]-3-[(E)-prop-1-enyl]-3H-1,2-oxazole-4-carbaldehyde has a molecular weight of 339.37 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-2-[(4-hydroxyphenyl)methyl]-3-[(E)-prop-1-enyl]-3H-1,2-oxazole-4-carbaldehyde is sourced from PubChem (CID 56929291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).