4-(4-nitrophenoxy)-7-(trifluoromethoxy)chromen-2-one

C16H8F3NO6 — CID 169316016

IUPAC4-(4-nitrophenoxy)-7-(trifluoromethoxy)chromen-2-one
SMILESO=c1cc(Oc2ccc([N+](=O)[O-])cc2)c2ccc(OC(F)(F)F)cc2o1
InChIInChI=1S/C16H8F3NO6/c17-16(18,19)26-11-5-6-12-13(7-11)25-15(21)8-14(12)24-10-3-1-9(2-4-10)20(22)23/h1-8H
InChIKeyUDMNTZKCVVJNQV-UHFFFAOYSA-N
MW367.24 g/mol
LogP4.39
Rot. Bonds4

About 4-(4-nitrophenoxy)-7-(trifluoromethoxy)chromen-2-one

4-(4-nitrophenoxy)-7-(trifluoromethoxy)chromen-2-one (PubChem CID 169316016) has the molecular formula C16H8F3NO6 and a molecular weight of 367.24 g/mol. Its IUPAC name is 4-(4-nitrophenoxy)-7-(trifluoromethoxy)chromen-2-one.

Molecular Properties

Compound Name4-(4-nitrophenoxy)-7-(trifluoromethoxy)chromen-2-one
PubChem CID169316016
Molecular FormulaC16H8F3NO6
Molecular Weight367.24 g/mol
Exact Mass367.03
IUPAC Name4-(4-nitrophenoxy)-7-(trifluoromethoxy)chromen-2-one
SMILESO=c1cc(Oc2ccc([N+](=O)[O-])cc2)c2ccc(OC(F)(F)F)cc2o1
InChIInChI=1S/C16H8F3NO6/c17-16(18,19)26-11-5-6-12-13(7-11)25-15(21)8-14(12)24-10-3-1-9(2-4-10)20(22)23/h1-8H
InChIKeyUDMNTZKCVVJNQV-UHFFFAOYSA-N
XLogP4.39
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 2-[4-(4-nitrophenoxy)-2-oxochromen-7-yl]acetate
CID 169315998
7-ethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one
CID 7816839
2-chloro-N-(4-nitrophenyl)-7-(trifluoromethoxy)quinolin-4-amine
CID 175550450
6-nitro-3-[4-(trifluoromethoxy)phenyl]chromen-2-one
CID 170776276
4-nitro-2-(trifluoromethoxy)aniline
CID 56973585
7-[(3-methyl-5-nitro-2-pyridinyl)oxy]-4-(4-nitrophenyl)chromen-2-one
CID 133424636
7-nitro-4-[3-(trifluoromethoxy)phenyl]-2H-phthalazin-1-one
CID 22079268
4-[4-nitro-2-(trifluoromethyl)phenoxy]phenol
CID 13208372
4-nitro-1-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzene
CID 86094926
4-iodo-2-nitro-1-[4-(trifluoromethoxy)phenoxy]benzene
CID 121004215
1-(2-chloro-1,1,2,2-tetrafluoroethoxy)-4-nitrobenzene
CID 12030755
4-(chloromethyl)-7-[[4-(trifluoromethoxy)phenyl]methoxy]chromen-2-one
CID 51356823

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenoxy)-7-(trifluoromethoxy)chromen-2-one?
The IUPAC name of 4-(4-nitrophenoxy)-7-(trifluoromethoxy)chromen-2-one (CID 169316016) is 4-(4-nitrophenoxy)-7-(trifluoromethoxy)chromen-2-one.
What is the SMILES notation for 4-(4-nitrophenoxy)-7-(trifluoromethoxy)chromen-2-one?
The canonical SMILES for 4-(4-nitrophenoxy)-7-(trifluoromethoxy)chromen-2-one is O=c1cc(Oc2ccc([N+](=O)[O-])cc2)c2ccc(OC(F)(F)F)cc2o1.
What is the InChIKey of 4-(4-nitrophenoxy)-7-(trifluoromethoxy)chromen-2-one?
The InChIKey is UDMNTZKCVVJNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3NO6/c17-16(18,19)26-11-5-6-12-13(7-11)25-15(21)8-14(12)24-10-3-1-9(2-4-10)20(22)23/h1-8H.
What are the key properties of 4-(4-nitrophenoxy)-7-(trifluoromethoxy)chromen-2-one?
4-(4-nitrophenoxy)-7-(trifluoromethoxy)chromen-2-one has a molecular weight of 367.24 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenoxy)-7-(trifluoromethoxy)chromen-2-one is sourced from PubChem (CID 169316016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).