1-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone

C28H21F3N2O6 — CID 67036859

IUPAC1-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone
SMILESO=C(Cc1ccc[n+]([O-])c1C(F)(F)F)c1cc(OCc2ccccc2)c(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H21F3N2O6/c29-28(30,31)27-21(12-7-13-32(27)35)15-24(34)22-14-23(33(36)37)26(39-18-20-10-5-2-6-11-20)25(16-22)38-17-19-8-3-1-4-9-19/h1-14,16H,15,17-18H2
InChIKeyQJLQXKLQGYKYQR-UHFFFAOYSA-N
MW538.48 g/mol
LogP5.83
Rot. Bonds10

About 1-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone

1-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone (PubChem CID 67036859) has the molecular formula C28H21F3N2O6 and a molecular weight of 538.48 g/mol. Its IUPAC name is 1-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone.

Molecular Properties

Compound Name1-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone
PubChem CID67036859
Molecular FormulaC28H21F3N2O6
Molecular Weight538.48 g/mol
Exact Mass538.14
IUPAC Name1-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone
SMILESO=C(Cc1ccc[n+]([O-])c1C(F)(F)F)c1cc(OCc2ccccc2)c(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H21F3N2O6/c29-28(30,31)27-21(12-7-13-32(27)35)15-24(34)22-14-23(33(36)37)26(39-18-20-10-5-2-6-11-20)25(16-22)38-17-19-8-3-1-4-9-19/h1-14,16H,15,17-18H2
InChIKeyQJLQXKLQGYKYQR-UHFFFAOYSA-N
XLogP5.83
TPSA105.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.48
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
3-(2-chloro-1-oxidopyridin-1-ium-3-yl)-5-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-1,2,4-oxadiazole
CID 46201934
1-nitro-2-phenylmethoxy-4-(trifluoromethyl)benzene
CID 15054011
3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-4-nitrobenzoic acid
CID 19777441
1,5-difluoro-3-nitro-2-phenylmethoxybenzene
CID 68842689
2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride
CID 54561819
4-[(4-fluorophenyl)methoxy]-3-nitrobenzoic acid
CID 18914208
N-[(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841922
3-nitro-2-phenylmethoxybenzamide
CID 18551383
1-nitro-2-phenylmethoxy-4-[4-(trifluoromethyl)phenoxy]benzene
CID 142715940
1-nitro-2-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 18551352
methyl 1-oxido-3-phenylmethoxypyridin-1-ium-2-carboxylate
CID 15239991

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone?
The IUPAC name of 1-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone (CID 67036859) is 1-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone.
What is the SMILES notation for 1-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone?
The canonical SMILES for 1-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone is O=C(Cc1ccc[n+]([O-])c1C(F)(F)F)c1cc(OCc2ccccc2)c(OCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone?
The InChIKey is QJLQXKLQGYKYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N2O6/c29-28(30,31)27-21(12-7-13-32(27)35)15-24(34)22-14-23(33(36)37)26(39-18-20-10-5-2-6-11-20)25(16-22)38-17-19-8-3-1-4-9-19/h1-14,16H,15,17-18H2.
What are the key properties of 1-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone?
1-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone has a molecular weight of 538.48 g/mol, XLogP of 5.83, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone is sourced from PubChem (CID 67036859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).