7-(2-fluoro-4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C17H9F4NO6 — CID 58934550

IUPAC7-(2-fluoro-4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2ccc(Oc3ccc([N+](=O)[O-])cc3F)cc2OC1C(F)(F)F
InChIInChI=1S/C17H9F4NO6/c18-12-6-9(22(25)26)2-4-13(12)27-10-3-1-8-5-11(16(23)24)15(17(19,20)21)28-14(8)7-10/h1-7,15H,(H,23,24)
InChIKeyFFRRRXBBEVCGPI-UHFFFAOYSA-N
MW399.25 g/mol
LogP4.32
Rot. Bonds4

About 7-(2-fluoro-4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

7-(2-fluoro-4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 58934550) has the molecular formula C17H9F4NO6 and a molecular weight of 399.25 g/mol. Its IUPAC name is 7-(2-fluoro-4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name7-(2-fluoro-4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID58934550
Molecular FormulaC17H9F4NO6
Molecular Weight399.25 g/mol
Exact Mass399.04
IUPAC Name7-(2-fluoro-4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESO=C(O)C1=Cc2ccc(Oc3ccc([N+](=O)[O-])cc3F)cc2OC1C(F)(F)F
InChIInChI=1S/C17H9F4NO6/c18-12-6-9(22(25)26)2-4-13(12)27-10-3-1-8-5-11(16(23)24)15(17(19,20)21)28-14(8)7-10/h1-7,15H,(H,23,24)
InChIKeyFFRRRXBBEVCGPI-UHFFFAOYSA-N
XLogP4.32
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2S)-7-(2,5-dimethylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934688
7-(4-bromo-2-fluorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11282763
8-methyl-7-naphthalen-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11211735
[6-chloro-7-(4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromen-3-yl]methanediol
CID 142820848
2-chloro-4-(2-fluoro-4-nitrophenoxy)-1-methylbenzene
CID 154939680
2-(3,4-difluorophenoxy)-5-nitrobenzoic acid
CID 43399553
7-(4-bromo-2-chlorophenoxy)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11317698
8-methyl-7-phenoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934502
(4-nitrophenyl) N-[4-(2-fluoro-4-nitrophenoxy)-2-pyridinyl]carbamate
CID 59822966
2-(3-bromo-4-fluorophenoxy)-5-nitrobenzoic acid
CID 83231977
1-[3-(2-fluoro-4-nitrophenoxy)phenyl]ethanone
CID 47184501
methyl 5-(2-fluoro-4-nitrophenoxy)-2-nitrobenzoate
CID 133302543

Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 7-(2-fluoro-4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 58934550) is 7-(2-fluoro-4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 7-(2-fluoro-4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 7-(2-fluoro-4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is O=C(O)C1=Cc2ccc(Oc3ccc([N+](=O)[O-])cc3F)cc2OC1C(F)(F)F.
What is the InChIKey of 7-(2-fluoro-4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is FFRRRXBBEVCGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F4NO6/c18-12-6-9(22(25)26)2-4-13(12)27-10-3-1-8-5-11(16(23)24)15(17(19,20)21)28-14(8)7-10/h1-7,15H,(H,23,24).
What are the key properties of 7-(2-fluoro-4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
7-(2-fluoro-4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 399.25 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoro-4-nitrophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 58934550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).