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

C21H17F2NO4 — CID 8950324

IUPAC[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCc2noc(-c3ccc(F)cc3)c2C)cc1F
InChIInChI=1S/C21H17F2NO4/c1-13-18(24-28-21(13)15-5-7-16(22)8-6-15)12-27-20(25)10-4-14-3-9-19(26-2)17(23)11-14/h3-11H,12H2,1-2H3/b10-4+
InChIKeyCVLZAKYYZHZKEA-ONNFQVAWSA-N
MW385.37 g/mol
LogP4.69
Rot. Bonds6

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

[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate (PubChem CID 8950324) has the molecular formula C21H17F2NO4 and a molecular weight of 385.37 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
PubChem CID8950324
Molecular FormulaC21H17F2NO4
Molecular Weight385.37 g/mol
Exact Mass385.11
IUPAC Name[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCc2noc(-c3ccc(F)cc3)c2C)cc1F
InChIInChI=1S/C21H17F2NO4/c1-13-18(24-28-21(13)15-5-7-16(22)8-6-15)12-27-20(25)10-4-14-3-9-19(26-2)17(23)11-14/h3-11H,12H2,1-2H3/b10-4+
InChIKeyCVLZAKYYZHZKEA-ONNFQVAWSA-N
XLogP4.69
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methylphenyl)prop-2-enoate
CID 8942839
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
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966259
(2-chloro-4-fluorophenyl)methyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 71954329
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8939747
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9210510
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-naphthalen-2-yloxyacetate
CID 8741934
(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966303
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861532

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate (CID 8950324) is [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCc2noc(-c3ccc(F)cc3)c2C)cc1F.
What is the InChIKey of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate?
The InChIKey is CVLZAKYYZHZKEA-ONNFQVAWSA-N. The full InChI is InChI=1S/C21H17F2NO4/c1-13-18(24-28-21(13)15-5-7-16(22)8-6-15)12-27-20(25)10-4-14-3-9-19(26-2)17(23)11-14/h3-11H,12H2,1-2H3/b10-4+.
What are the key properties of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate?
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate has a molecular weight of 385.37 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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-fluoro-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8950324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).