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

C20H15FN2O5 — CID 8647820

IUPAC[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCc1c(COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)noc1-c1ccc(F)cc1
InChIInChI=1S/C20H15FN2O5/c1-13-18(22-28-20(13)15-5-7-16(21)8-6-15)12-27-19(24)11-4-14-2-9-17(10-3-14)23(25)26/h2-11H,12H2,1H3/b11-4+
InChIKeyUQPSNRCNERQLRE-NYYWCZLTSA-N
MW382.35 g/mol
LogP4.45
Rot. Bonds6

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

[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 8647820) has the molecular formula C20H15FN2O5 and a molecular weight of 382.35 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID8647820
Molecular FormulaC20H15FN2O5
Molecular Weight382.35 g/mol
Exact Mass382.10
IUPAC Name[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCc1c(COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)noc1-c1ccc(F)cc1
InChIInChI=1S/C20H15FN2O5/c1-13-18(22-28-20(13)15-5-7-16(21)8-6-15)12-27-19(24)11-4-14-2-9-17(10-3-14)23(25)26/h2-11H,12H2,1H3/b11-4+
InChIKeyUQPSNRCNERQLRE-NYYWCZLTSA-N
XLogP4.45
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-(3-methylphenyl)prop-2-enoate
CID 8942839
[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-(5-methylthiophen-2-yl)prop-2-enoate
CID 8942361
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 6138972
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 8748919
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852536
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 875621
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 16961818
(E)-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 108727115
(4-tert-butyl-2,6-dimethylphenyl)methyl 3-(4-nitrophenyl)prop-2-enoate
CID 3933408
4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
CID 54608364

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate (CID 8647820) is [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate is Cc1c(COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)noc1-c1ccc(F)cc1.
What is the InChIKey of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is UQPSNRCNERQLRE-NYYWCZLTSA-N. The full InChI is InChI=1S/C20H15FN2O5/c1-13-18(22-28-20(13)15-5-7-16(21)8-6-15)12-27-19(24)11-4-14-2-9-17(10-3-14)23(25)26/h2-11H,12H2,1H3/b11-4+.
What are the key properties of [5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate?
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 382.35 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 8647820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).