[3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 3-nitrobenzoate

C24H23FN2O6 — CID 10049609

IUPAC[3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 3-nitrobenzoate
SMILESCc1oc(-c2ccc(F)cc2)nc1COC1CCCC(OC(=O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C24H23FN2O6/c1-15-22(26-23(32-15)16-8-10-18(25)11-9-16)14-31-20-6-3-7-21(13-20)33-24(28)17-4-2-5-19(12-17)27(29)30/h2,4-5,8-12,20-21H,3,6-7,13-14H2,1H3
InChIKeyTWVMMTJWKWMLHL-UHFFFAOYSA-N
MW454.45 g/mol
LogP5.38
Rot. Bonds7

About [3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 3-nitrobenzoate

[3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 3-nitrobenzoate (PubChem CID 10049609) has the molecular formula C24H23FN2O6 and a molecular weight of 454.45 g/mol. Its IUPAC name is [3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 3-nitrobenzoate
PubChem CID10049609
Molecular FormulaC24H23FN2O6
Molecular Weight454.45 g/mol
Exact Mass454.15
IUPAC Name[3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 3-nitrobenzoate
SMILESCc1oc(-c2ccc(F)cc2)nc1COC1CCCC(OC(=O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C24H23FN2O6/c1-15-22(26-23(32-15)16-8-10-18(25)11-9-16)14-31-20-6-3-7-21(13-20)33-24(28)17-4-2-5-19(12-17)27(29)30/h2,4-5,8-12,20-21H,3,6-7,13-14H2,1H3
InChIKeyTWVMMTJWKWMLHL-UHFFFAOYSA-N
XLogP5.38
TPSA104.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 3-nitrobenzoate?
The IUPAC name of [3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 3-nitrobenzoate (CID 10049609) is [3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 3-nitrobenzoate.
What is the SMILES notation for [3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 3-nitrobenzoate?
The canonical SMILES for [3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 3-nitrobenzoate is Cc1oc(-c2ccc(F)cc2)nc1COC1CCCC(OC(=O)c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of [3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 3-nitrobenzoate?
The InChIKey is TWVMMTJWKWMLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O6/c1-15-22(26-23(32-15)16-8-10-18(25)11-9-16)14-31-20-6-3-7-21(13-20)33-24(28)17-4-2-5-19(12-17)27(29)30/h2,4-5,8-12,20-21H,3,6-7,13-14H2,1H3.
What are the key properties of [3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 3-nitrobenzoate?
[3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 3-nitrobenzoate has a molecular weight of 454.45 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]cyclohexyl] 3-nitrobenzoate is sourced from PubChem (CID 10049609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).