methyl 4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohex-4-en-2-yne-1-carboxylate

C17H12FNO3 — CID 143939008

IUPACmethyl 4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohex-4-en-2-yne-1-carboxylate
SMILESCOC(=O)C1C#CC(c2coc(-c3ccc(F)cc3)n2)=CC1
InChIInChI=1S/C17H12FNO3/c1-21-17(20)13-4-2-11(3-5-13)15-10-22-16(19-15)12-6-8-14(18)9-7-12/h2,6-10,13H,4H2,1H3
InChIKeyVUHVKJACJRHSAQ-UHFFFAOYSA-N
MW297.29 g/mol
LogP3.06
Rot. Bonds3

About methyl 4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohex-4-en-2-yne-1-carboxylate

methyl 4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohex-4-en-2-yne-1-carboxylate (PubChem CID 143939008) has the molecular formula C17H12FNO3 and a molecular weight of 297.29 g/mol. Its IUPAC name is methyl 4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohex-4-en-2-yne-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohex-4-en-2-yne-1-carboxylate
PubChem CID143939008
Molecular FormulaC17H12FNO3
Molecular Weight297.29 g/mol
Exact Mass297.08
IUPAC Namemethyl 4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohex-4-en-2-yne-1-carboxylate
SMILESCOC(=O)C1C#CC(c2coc(-c3ccc(F)cc3)n2)=CC1
InChIInChI=1S/C17H12FNO3/c1-21-17(20)13-4-2-11(3-5-13)15-10-22-16(19-15)12-6-8-14(18)9-7-12/h2,6-10,13H,4H2,1H3
InChIKeyVUHVKJACJRHSAQ-UHFFFAOYSA-N
XLogP3.06
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]benzoate
CID 58119372
2,4-bis(4-fluorophenyl)-1,3-oxazole
CID 21176471
methyl 2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-1,3-thiazole-4-carboxylate
CID 58119370
1-(4-fluorophenyl)-3-[4-[4-(4-methylphenyl)-1,3-oxazol-2-yl]phenyl]urea
CID 50835548
2-(4-fluorophenyl)-4-(4-methylphenyl)-1,3-oxazole
CID 102468704
2-(4-fluorophenyl)-4-propan-2-yl-1,3-oxazole
CID 146379712
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-methoxyurea
CID 86816786
2-(4-fluorophenyl)-N-[4-(4-phenyl-1,3-oxazol-2-yl)phenyl]acetamide
CID 50835518
2-[cyclopropyl-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]amino]acetic acid
CID 60835152
2-(4-fluorophenyl)-4-(2-methylsulfonylpyrimidin-5-yl)-1,3-oxazole
CID 90223933
2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]propanoic acid
CID 67322415
5-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 134439446

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohex-4-en-2-yne-1-carboxylate?
The IUPAC name of methyl 4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohex-4-en-2-yne-1-carboxylate (CID 143939008) is methyl 4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohex-4-en-2-yne-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohex-4-en-2-yne-1-carboxylate?
The canonical SMILES for methyl 4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohex-4-en-2-yne-1-carboxylate is COC(=O)C1C#CC(c2coc(-c3ccc(F)cc3)n2)=CC1.
What is the InChIKey of methyl 4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohex-4-en-2-yne-1-carboxylate?
The InChIKey is VUHVKJACJRHSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO3/c1-21-17(20)13-4-2-11(3-5-13)15-10-22-16(19-15)12-6-8-14(18)9-7-12/h2,6-10,13H,4H2,1H3.
What are the key properties of methyl 4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohex-4-en-2-yne-1-carboxylate?
methyl 4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohex-4-en-2-yne-1-carboxylate has a molecular weight of 297.29 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]cyclohex-4-en-2-yne-1-carboxylate is sourced from PubChem (CID 143939008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).