1-(3-fluorophenoxy)propan-2-yl 4-imidazol-1-yl-3-nitrobenzoate

C19H16FN3O5 — CID 86904879

IUPAC1-(3-fluorophenoxy)propan-2-yl 4-imidazol-1-yl-3-nitrobenzoate
SMILESCC(COc1cccc(F)c1)OC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H16FN3O5/c1-13(11-27-16-4-2-3-15(20)10-16)28-19(24)14-5-6-17(18(9-14)23(25)26)22-8-7-21-12-22/h2-10,12-13H,11H2,1H3
InChIKeyQHAADNVIVBQKED-UHFFFAOYSA-N
MW385.35 g/mol
LogP3.54
Rot. Bonds7

About 1-(3-fluorophenoxy)propan-2-yl 4-imidazol-1-yl-3-nitrobenzoate

1-(3-fluorophenoxy)propan-2-yl 4-imidazol-1-yl-3-nitrobenzoate (PubChem CID 86904879) has the molecular formula C19H16FN3O5 and a molecular weight of 385.35 g/mol. Its IUPAC name is 1-(3-fluorophenoxy)propan-2-yl 4-imidazol-1-yl-3-nitrobenzoate.

Molecular Properties

Compound Name1-(3-fluorophenoxy)propan-2-yl 4-imidazol-1-yl-3-nitrobenzoate
PubChem CID86904879
Molecular FormulaC19H16FN3O5
Molecular Weight385.35 g/mol
Exact Mass385.11
IUPAC Name1-(3-fluorophenoxy)propan-2-yl 4-imidazol-1-yl-3-nitrobenzoate
SMILESCC(COc1cccc(F)c1)OC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H16FN3O5/c1-13(11-27-16-4-2-3-15(20)10-16)28-19(24)14-5-6-17(18(9-14)23(25)26)22-8-7-21-12-22/h2-10,12-13H,11H2,1H3
InChIKeyQHAADNVIVBQKED-UHFFFAOYSA-N
XLogP3.54
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 53.54
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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Related Compounds

N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 60535989
4-imidazol-1-yl-N-[[3-(2-methoxyethoxy)phenyl]methyl]-3-nitrobenzamide
CID 55801435
[2-(methylamino)-2-oxoethyl] 4-imidazol-1-yl-3-nitrobenzoate
CID 78765885
(2-methoxyphenyl) 4-imidazol-1-yl-3-nitrobenzoate
CID 51149619
N-[2,6-di(propan-2-yl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 55335183
N-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 134023564
N-(1-aminopropan-2-yl)-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 119584610
4-imidazol-1-yl-3-nitro-N-[[3-(phenoxymethyl)phenyl]methyl]benzamide
CID 52707158
4-imidazol-1-yl-3-nitro-N'-(2,3,4-trifluorophenyl)benzohydrazide
CID 56518476
N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39044091
4-imidazol-1-yl-3-nitro-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55877741
(2S)-2-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 119360472

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenoxy)propan-2-yl 4-imidazol-1-yl-3-nitrobenzoate?
The IUPAC name of 1-(3-fluorophenoxy)propan-2-yl 4-imidazol-1-yl-3-nitrobenzoate (CID 86904879) is 1-(3-fluorophenoxy)propan-2-yl 4-imidazol-1-yl-3-nitrobenzoate.
What is the SMILES notation for 1-(3-fluorophenoxy)propan-2-yl 4-imidazol-1-yl-3-nitrobenzoate?
The canonical SMILES for 1-(3-fluorophenoxy)propan-2-yl 4-imidazol-1-yl-3-nitrobenzoate is CC(COc1cccc(F)c1)OC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-fluorophenoxy)propan-2-yl 4-imidazol-1-yl-3-nitrobenzoate?
The InChIKey is QHAADNVIVBQKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O5/c1-13(11-27-16-4-2-3-15(20)10-16)28-19(24)14-5-6-17(18(9-14)23(25)26)22-8-7-21-12-22/h2-10,12-13H,11H2,1H3.
What are the key properties of 1-(3-fluorophenoxy)propan-2-yl 4-imidazol-1-yl-3-nitrobenzoate?
1-(3-fluorophenoxy)propan-2-yl 4-imidazol-1-yl-3-nitrobenzoate has a molecular weight of 385.35 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenoxy)propan-2-yl 4-imidazol-1-yl-3-nitrobenzoate is sourced from PubChem (CID 86904879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).