methyl 4-[(E)-3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methoxy]-3-oxoprop-1-enyl]benzoate

C22H18FNO5 — CID 8848903

IUPACmethyl 4-[(E)-3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methoxy]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)OCc2noc(-c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C22H18FNO5/c1-14-19(24-29-21(14)16-8-10-18(23)11-9-16)13-28-20(25)12-5-15-3-6-17(7-4-15)22(26)27-2/h3-12H,13H2,1-2H3/b12-5+
InChIKeyRVHJCAMRNYKHPP-LFYBBSHMSA-N
MW395.39 g/mol
LogP4.33
Rot. Bonds6

About methyl 4-[(E)-3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methoxy]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methoxy]-3-oxoprop-1-enyl]benzoate (PubChem CID 8848903) has the molecular formula C22H18FNO5 and a molecular weight of 395.39 g/mol. Its IUPAC name is methyl 4-[(E)-3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methoxy]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methoxy]-3-oxoprop-1-enyl]benzoate
PubChem CID8848903
Molecular FormulaC22H18FNO5
Molecular Weight395.39 g/mol
Exact Mass395.12
IUPAC Namemethyl 4-[(E)-3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methoxy]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)OCc2noc(-c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C22H18FNO5/c1-14-19(24-29-21(14)16-8-10-18(23)11-9-16)13-28-20(25)12-5-15-3-6-17(7-4-15)22(26)27-2/h3-12H,13H2,1-2H3/b12-5+
InChIKeyRVHJCAMRNYKHPP-LFYBBSHMSA-N
XLogP4.33
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8647820
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 8950324
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-methylphenyl)prop-2-enoate
CID 8942839
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 8942361
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(propan-2-yloxymethyl)benzoate
CID 8975152
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(4-methylphenyl)-4-oxobutanoate
CID 8751595
methyl 4-[(E)-3-(4-methoxybutoxy)-3-oxoprop-1-enyl]benzoate
CID 60562730
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8517681
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861532
(4-fluorophenyl)methyl (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate
CID 38816541
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8972210
methyl 4-[3-[4-(difluoromethoxy)phenyl]prop-2-enoyloxymethyl]benzoate
CID 3503930

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methoxy]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methoxy]-3-oxoprop-1-enyl]benzoate (CID 8848903) is methyl 4-[(E)-3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methoxy]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methoxy]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methoxy]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)OCc2noc(-c3ccc(F)cc3)c2C)cc1.
What is the InChIKey of methyl 4-[(E)-3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methoxy]-3-oxoprop-1-enyl]benzoate?
The InChIKey is RVHJCAMRNYKHPP-LFYBBSHMSA-N. The full InChI is InChI=1S/C22H18FNO5/c1-14-19(24-29-21(14)16-8-10-18(23)11-9-16)13-28-20(25)12-5-15-3-6-17(7-4-15)22(26)27-2/h3-12H,13H2,1-2H3/b12-5+.
What are the key properties of methyl 4-[(E)-3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methoxy]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methoxy]-3-oxoprop-1-enyl]benzoate has a molecular weight of 395.39 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methoxy]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 8848903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).