[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-methylphenyl)prop-2-enoate

C21H18FNO3 — CID 8942839

IUPAC[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)OCc2noc(-c3ccc(F)cc3)c2C)c1
InChIInChI=1S/C21H18FNO3/c1-14-4-3-5-16(12-14)6-11-20(24)25-13-19-15(2)21(26-23-19)17-7-9-18(22)10-8-17/h3-12H,13H2,1-2H3/b11-6+
InChIKeyLIKINVGAHFVKFU-IZZDOVSWSA-N
MW351.38 g/mol
LogP4.85
Rot. Bonds5

About [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-methylphenyl)prop-2-enoate

[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-methylphenyl)prop-2-enoate (PubChem CID 8942839) has the molecular formula C21H18FNO3 and a molecular weight of 351.38 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-methylphenyl)prop-2-enoate
PubChem CID8942839
Molecular FormulaC21H18FNO3
Molecular Weight351.38 g/mol
Exact Mass351.13
IUPAC Name[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-methylphenyl)prop-2-enoate
SMILESCc1cccc(/C=C/C(=O)OCc2noc(-c3ccc(F)cc3)c2C)c1
InChIInChI=1S/C21H18FNO3/c1-14-4-3-5-16(12-14)6-11-20(24)25-13-19-15(2)21(26-23-19)17-7-9-18(22)10-8-17/h3-12H,13H2,1-2H3/b11-6+
InChIKeyLIKINVGAHFVKFU-IZZDOVSWSA-N
XLogP4.85
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 8950324
methyl 4-[(E)-3-[[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methoxy]-3-oxoprop-1-enyl]benzoate
CID 8848903
[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-(5-methylthiophen-2-yl)prop-2-enoate
CID 8942361
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 3-chlorobenzoate
CID 8648003
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 3-(trifluoromethyl)benzoate
CID 8648020
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-naphthalen-2-yloxyacetate
CID 8741934
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(4-methylphenyl)-4-oxobutanoate
CID 8751595
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl (Z)-3-phenylprop-2-enoate
CID 16869469
5-(4-fluorophenyl)-4-methyl-3-[[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,2-oxazole
CID 8597925
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8514984
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 4-(propan-2-yloxymethyl)benzoate
CID 8975152

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-methylphenyl)prop-2-enoate?
The IUPAC name of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-methylphenyl)prop-2-enoate (CID 8942839) is [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-methylphenyl)prop-2-enoate.
What is the SMILES notation for [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-methylphenyl)prop-2-enoate?
The canonical SMILES for [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-methylphenyl)prop-2-enoate is Cc1cccc(/C=C/C(=O)OCc2noc(-c3ccc(F)cc3)c2C)c1.
What is the InChIKey of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-methylphenyl)prop-2-enoate?
The InChIKey is LIKINVGAHFVKFU-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H18FNO3/c1-14-4-3-5-16(12-14)6-11-20(24)25-13-19-15(2)21(26-23-19)17-7-9-18(22)10-8-17/h3-12H,13H2,1-2H3/b11-6+.
What are the key properties of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-methylphenyl)prop-2-enoate?
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-methylphenyl)prop-2-enoate has a molecular weight of 351.38 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-methylphenyl)prop-2-enoate is sourced from PubChem (CID 8942839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).