[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate

C20H20FNO6 — CID 16962462

IUPAC[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate
SMILESCOc1ccc(F)cc1C(=O)COC(=O)c1ccc(C(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20FNO6/c1-20(2,3)15-7-5-12(9-16(15)22(25)26)19(24)28-11-17(23)14-10-13(21)6-8-18(14)27-4/h5-10H,11H2,1-4H3
InChIKeyDVSUORJTVGBRGW-UHFFFAOYSA-N
MW389.38 g/mol
LogP4.08
Rot. Bonds6

About [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate

[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate (PubChem CID 16962462) has the molecular formula C20H20FNO6 and a molecular weight of 389.38 g/mol. Its IUPAC name is [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate
PubChem CID16962462
Molecular FormulaC20H20FNO6
Molecular Weight389.38 g/mol
Exact Mass389.13
IUPAC Name[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate
SMILESCOc1ccc(F)cc1C(=O)COC(=O)c1ccc(C(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20FNO6/c1-20(2,3)15-7-5-12(9-16(15)22(25)26)19(24)28-11-17(23)14-10-13(21)6-8-18(14)27-4/h5-10H,11H2,1-4H3
InChIKeyDVSUORJTVGBRGW-UHFFFAOYSA-N
XLogP4.08
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.08
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

[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7235698
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7489281
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7233789
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 40565888
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 18145236
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 18145228
2-(5-fluoro-2-nitrophenoxy)-1-(2-methoxyphenyl)ethanone
CID 8873297
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate
CID 8646530
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-acetamidobenzoate
CID 7842393
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 5038321
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 25426193
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzoate
CID 25426194

Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate?
The IUPAC name of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate (CID 16962462) is [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate.
What is the SMILES notation for [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate?
The canonical SMILES for [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate is COc1ccc(F)cc1C(=O)COC(=O)c1ccc(C(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate?
The InChIKey is DVSUORJTVGBRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO6/c1-20(2,3)15-7-5-12(9-16(15)22(25)26)19(24)28-11-17(23)14-10-13(21)6-8-18(14)27-4/h5-10H,11H2,1-4H3.
What are the key properties of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate?
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate has a molecular weight of 389.38 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-tert-butyl-3-nitrobenzoate is sourced from PubChem (CID 16962462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).