7-[2-nitro-4-(trifluoromethyl)phenoxy]chromen-2-one

C16H8F3NO5 — CID 1367623

IUPAC7-[2-nitro-4-(trifluoromethyl)phenoxy]chromen-2-one
SMILESO=c1ccc2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2o1
InChIInChI=1S/C16H8F3NO5/c17-16(18,19)10-3-5-13(12(7-10)20(22)23)24-11-4-1-9-2-6-15(21)25-14(9)8-11/h1-8H
InChIKeyKMGGHDOQCQQFIB-UHFFFAOYSA-N
MW351.24 g/mol
LogP4.51
Rot. Bonds3

About 7-[2-nitro-4-(trifluoromethyl)phenoxy]chromen-2-one

7-[2-nitro-4-(trifluoromethyl)phenoxy]chromen-2-one (PubChem CID 1367623) has the molecular formula C16H8F3NO5 and a molecular weight of 351.24 g/mol. Its IUPAC name is 7-[2-nitro-4-(trifluoromethyl)phenoxy]chromen-2-one.

Molecular Properties

Compound Name7-[2-nitro-4-(trifluoromethyl)phenoxy]chromen-2-one
PubChem CID1367623
Molecular FormulaC16H8F3NO5
Molecular Weight351.24 g/mol
Exact Mass351.04
IUPAC Name7-[2-nitro-4-(trifluoromethyl)phenoxy]chromen-2-one
SMILESO=c1ccc2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2o1
InChIInChI=1S/C16H8F3NO5/c17-16(18,19)10-3-5-13(12(7-10)20(22)23)24-11-4-1-9-2-6-15(21)25-14(9)8-11/h1-8H
InChIKeyKMGGHDOQCQQFIB-UHFFFAOYSA-N
XLogP4.51
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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

4-[2-ethyl-5-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 123204104
1-(3-benzhydrylphenoxy)-2-nitro-4-(trifluoromethyl)benzene
CID 173321598
7-methoxy-6-nitrochromen-2-one
CID 10656586
1-(5-fluoro-2-nitrophenoxy)-2-nitro-4-(trifluoromethyl)benzene
CID 9311790
(Z)-2-(4-nitrophenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
CID 126085432
5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 2913922
(5Z)-5-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58591643
(4Z)-2-naphthalen-2-yl-4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19674818
4-[(Z)-1-cyano-2-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]ethenyl]benzoic acid
CID 2235333
1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-amine
CID 170864800
N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline
CID 126117622
N-(4-methoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1250349

Frequently Asked Questions

What is the IUPAC name of 7-[2-nitro-4-(trifluoromethyl)phenoxy]chromen-2-one?
The IUPAC name of 7-[2-nitro-4-(trifluoromethyl)phenoxy]chromen-2-one (CID 1367623) is 7-[2-nitro-4-(trifluoromethyl)phenoxy]chromen-2-one.
What is the SMILES notation for 7-[2-nitro-4-(trifluoromethyl)phenoxy]chromen-2-one?
The canonical SMILES for 7-[2-nitro-4-(trifluoromethyl)phenoxy]chromen-2-one is O=c1ccc2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2o1.
What is the InChIKey of 7-[2-nitro-4-(trifluoromethyl)phenoxy]chromen-2-one?
The InChIKey is KMGGHDOQCQQFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3NO5/c17-16(18,19)10-3-5-13(12(7-10)20(22)23)24-11-4-1-9-2-6-15(21)25-14(9)8-11/h1-8H.
What are the key properties of 7-[2-nitro-4-(trifluoromethyl)phenoxy]chromen-2-one?
7-[2-nitro-4-(trifluoromethyl)phenoxy]chromen-2-one has a molecular weight of 351.24 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-nitro-4-(trifluoromethyl)phenoxy]chromen-2-one is sourced from PubChem (CID 1367623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).