3-[2-nitro-3-phenylmethoxy-6-(trifluoromethyl)phenyl]-2-oxopropanoate

C17H11F3NO6- — CID 21194600

IUPAC3-[2-nitro-3-phenylmethoxy-6-(trifluoromethyl)phenyl]-2-oxopropanoate
SMILESO=C([O-])C(=O)Cc1c(C(F)(F)F)ccc(OCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H12F3NO6/c18-17(19,20)12-6-7-14(27-9-10-4-2-1-3-5-10)15(21(25)26)11(12)8-13(22)16(23)24/h1-7H,8-9H2,(H,23,24)/p-1
InChIKeyCGNSOHGOXSTZCI-UHFFFAOYSA-M
MW382.27 g/mol
LogP2.05
Rot. Bonds7

About 3-[2-nitro-3-phenylmethoxy-6-(trifluoromethyl)phenyl]-2-oxopropanoate

3-[2-nitro-3-phenylmethoxy-6-(trifluoromethyl)phenyl]-2-oxopropanoate (PubChem CID 21194600) has the molecular formula C17H11F3NO6- and a molecular weight of 382.27 g/mol. Its IUPAC name is 3-[2-nitro-3-phenylmethoxy-6-(trifluoromethyl)phenyl]-2-oxopropanoate.

Molecular Properties

Compound Name3-[2-nitro-3-phenylmethoxy-6-(trifluoromethyl)phenyl]-2-oxopropanoate
PubChem CID21194600
Molecular FormulaC17H11F3NO6-
Molecular Weight382.27 g/mol
Exact Mass382.05
IUPAC Name3-[2-nitro-3-phenylmethoxy-6-(trifluoromethyl)phenyl]-2-oxopropanoate
SMILESO=C([O-])C(=O)Cc1c(C(F)(F)F)ccc(OCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H12F3NO6/c18-17(19,20)12-6-7-14(27-9-10-4-2-1-3-5-10)15(21(25)26)11(12)8-13(22)16(23)24/h1-7H,8-9H2,(H,23,24)/p-1
InChIKeyCGNSOHGOXSTZCI-UHFFFAOYSA-M
XLogP2.05
TPSA109.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(6-methyl-2-nitro-3-phenylmethoxyphenyl)-2-oxopropanoate
CID 139724453
1-(4-fluoro-2-nitro-5-phenylmethoxy-3-pyridinyl)propan-2-one
CID 53441759
1-iodo-2-nitro-3-phenylmethoxybenzene
CID 134860579
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
3-methoxy-2-nitro-6-phenylmethoxybenzoyl chloride
CID 71322915
1-nitro-2-phenylmethoxy-4-(trifluoromethyl)benzene
CID 15054011
1-(3-bromo-2-nitro-4-phenylmethoxyphenyl)ethanone
CID 91863246
ethane;1-phenylmethoxy-2-(trifluoromethyl)benzene
CID 144801001
1,3,4-trifluoro-2-nitro-5-phenylmethoxybenzene
CID 146529231
1-[3-ethoxy-2-nitro-6-(trifluoromethyl)phenyl]ethanone
CID 171033763
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
[2-nitro-3,6-bis(trifluoromethyl)phenyl]methanol
CID 134638915

Frequently Asked Questions

What is the IUPAC name of 3-[2-nitro-3-phenylmethoxy-6-(trifluoromethyl)phenyl]-2-oxopropanoate?
The IUPAC name of 3-[2-nitro-3-phenylmethoxy-6-(trifluoromethyl)phenyl]-2-oxopropanoate (CID 21194600) is 3-[2-nitro-3-phenylmethoxy-6-(trifluoromethyl)phenyl]-2-oxopropanoate.
What is the SMILES notation for 3-[2-nitro-3-phenylmethoxy-6-(trifluoromethyl)phenyl]-2-oxopropanoate?
The canonical SMILES for 3-[2-nitro-3-phenylmethoxy-6-(trifluoromethyl)phenyl]-2-oxopropanoate is O=C([O-])C(=O)Cc1c(C(F)(F)F)ccc(OCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 3-[2-nitro-3-phenylmethoxy-6-(trifluoromethyl)phenyl]-2-oxopropanoate?
The InChIKey is CGNSOHGOXSTZCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H12F3NO6/c18-17(19,20)12-6-7-14(27-9-10-4-2-1-3-5-10)15(21(25)26)11(12)8-13(22)16(23)24/h1-7H,8-9H2,(H,23,24)/p-1.
What are the key properties of 3-[2-nitro-3-phenylmethoxy-6-(trifluoromethyl)phenyl]-2-oxopropanoate?
3-[2-nitro-3-phenylmethoxy-6-(trifluoromethyl)phenyl]-2-oxopropanoate has a molecular weight of 382.27 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-nitro-3-phenylmethoxy-6-(trifluoromethyl)phenyl]-2-oxopropanoate is sourced from PubChem (CID 21194600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).