methyl 3-(2-fluorophenyl)-5-[(2-nitrophenyl)methyl]-4H-1,2-oxazole-5-carboxylate

C18H15FN2O5 — CID 25171927

IUPACmethyl 3-(2-fluorophenyl)-5-[(2-nitrophenyl)methyl]-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2[N+](=O)[O-])CC(c2ccccc2F)=NO1
InChIInChI=1S/C18H15FN2O5/c1-25-17(22)18(10-12-6-2-5-9-16(12)21(23)24)11-15(20-26-18)13-7-3-4-8-14(13)19/h2-9H,10-11H2,1H3
InChIKeyDWSHJRVQHPYWCU-UHFFFAOYSA-N
MW358.32 g/mol
LogP3.01
Rot. Bonds5

About methyl 3-(2-fluorophenyl)-5-[(2-nitrophenyl)methyl]-4H-1,2-oxazole-5-carboxylate

methyl 3-(2-fluorophenyl)-5-[(2-nitrophenyl)methyl]-4H-1,2-oxazole-5-carboxylate (PubChem CID 25171927) has the molecular formula C18H15FN2O5 and a molecular weight of 358.32 g/mol. Its IUPAC name is methyl 3-(2-fluorophenyl)-5-[(2-nitrophenyl)methyl]-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-fluorophenyl)-5-[(2-nitrophenyl)methyl]-4H-1,2-oxazole-5-carboxylate
PubChem CID25171927
Molecular FormulaC18H15FN2O5
Molecular Weight358.32 g/mol
Exact Mass358.10
IUPAC Namemethyl 3-(2-fluorophenyl)-5-[(2-nitrophenyl)methyl]-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2[N+](=O)[O-])CC(c2ccccc2F)=NO1
InChIInChI=1S/C18H15FN2O5/c1-25-17(22)18(10-12-6-2-5-9-16(12)21(23)24)11-15(20-26-18)13-7-3-4-8-14(13)19/h2-9H,10-11H2,1H3
InChIKeyDWSHJRVQHPYWCU-UHFFFAOYSA-N
XLogP3.01
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(4,5-dimethoxy-2-nitrophenyl)methyl]-3-(2-fluorophenyl)-4H-1,2-oxazole-5-carboxylate
CID 25170460
methyl (1S)-1-[(2-nitrophenyl)methyl]-4-oxocyclopent-2-ene-1-carboxylate
CID 102482837
methyl 4-methoxy-1-[(2-nitrophenyl)methyl]-2-oxocyclopent-3-ene-1-carboxylate
CID 44541711
methyl 5-(aminomethyl)-3-(2-ethoxyphenyl)-4H-1,2-oxazole-5-carboxylate
CID 82371733
methyl 2-(2-nitrophenyl)acetate
CID 520464
1-(2-fluoro-6-methoxyphenyl)-2-(2-nitrophenyl)ethanone
CID 65433449
methyl 5-[2-(2-fluorophenyl)ethylamino]-2-nitrobenzoate
CID 36531942
3-(2-fluorophenyl)-N-(4-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxamide
CID 91945847
3-(2-nitrophenyl)-5-phenyl-4H-1,2-oxazol-5-ol
CID 10446579
(2-fluoro-6-nitrophenyl) methyl carbonate
CID 67247258
1-(2-fluorophenyl)-2-(2-nitrophenyl)ethanone
CID 12909590
N-[(2-fluorophenyl)methyl]-1-(2-nitrophenyl)methanamine
CID 28582574

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-fluorophenyl)-5-[(2-nitrophenyl)methyl]-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-(2-fluorophenyl)-5-[(2-nitrophenyl)methyl]-4H-1,2-oxazole-5-carboxylate (CID 25171927) is methyl 3-(2-fluorophenyl)-5-[(2-nitrophenyl)methyl]-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-(2-fluorophenyl)-5-[(2-nitrophenyl)methyl]-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-(2-fluorophenyl)-5-[(2-nitrophenyl)methyl]-4H-1,2-oxazole-5-carboxylate is COC(=O)C1(Cc2ccccc2[N+](=O)[O-])CC(c2ccccc2F)=NO1.
What is the InChIKey of methyl 3-(2-fluorophenyl)-5-[(2-nitrophenyl)methyl]-4H-1,2-oxazole-5-carboxylate?
The InChIKey is DWSHJRVQHPYWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O5/c1-25-17(22)18(10-12-6-2-5-9-16(12)21(23)24)11-15(20-26-18)13-7-3-4-8-14(13)19/h2-9H,10-11H2,1H3.
What are the key properties of methyl 3-(2-fluorophenyl)-5-[(2-nitrophenyl)methyl]-4H-1,2-oxazole-5-carboxylate?
methyl 3-(2-fluorophenyl)-5-[(2-nitrophenyl)methyl]-4H-1,2-oxazole-5-carboxylate has a molecular weight of 358.32 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-fluorophenyl)-5-[(2-nitrophenyl)methyl]-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 25171927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).