3,4,8-trimethyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one

C19H14F3NO5 — CID 1324253

IUPAC3,4,8-trimethyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one
SMILESCc1c(C)c2ccc(Oc3ccc([N+](=O)[O-])cc3C(F)(F)F)c(C)c2oc1=O
InChIInChI=1S/C19H14F3NO5/c1-9-10(2)18(24)28-17-11(3)15(7-5-13(9)17)27-16-6-4-12(23(25)26)8-14(16)19(20,21)22/h4-8H,1-3H3
InChIKeyFNSJRPRFZPFEMP-UHFFFAOYSA-N
MW393.32 g/mol
LogP5.44
Rot. Bonds3

About 3,4,8-trimethyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one

3,4,8-trimethyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one (PubChem CID 1324253) has the molecular formula C19H14F3NO5 and a molecular weight of 393.32 g/mol. Its IUPAC name is 3,4,8-trimethyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one.

Molecular Properties

Compound Name3,4,8-trimethyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one
PubChem CID1324253
Molecular FormulaC19H14F3NO5
Molecular Weight393.32 g/mol
Exact Mass393.08
IUPAC Name3,4,8-trimethyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one
SMILESCc1c(C)c2ccc(Oc3ccc([N+](=O)[O-])cc3C(F)(F)F)c(C)c2oc1=O
InChIInChI=1S/C19H14F3NO5/c1-9-10(2)18(24)28-17-11(3)15(7-5-13(9)17)27-16-6-4-12(23(25)26)8-14(16)19(20,21)22/h4-8H,1-3H3
InChIKeyFNSJRPRFZPFEMP-UHFFFAOYSA-N
XLogP5.44
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.32
LogP ≤ 55.44
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

5-[3,5-dimethyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-1,3-dimethyl-2-[4-nitro-2-(trifluoromethyl)phenoxy]benzene
CID 141196141
3-(2,4-dinitrophenoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 23907734
7-[(2-methoxy-5-nitrophenyl)methoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one
CID 1285264
4-[4-nitro-2-(trifluoromethyl)phenoxy]phenol
CID 13208372
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
[8-methyl-3-(4-nitrophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2,4-dinitrobenzoate
CID 4073369
N-[2-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-nitrobenzamide
CID 176915775
7-methoxy-8-methyl-4-(trifluoromethyl)chromen-2-one
CID 881569
(4,8-dimethyl-2-oxochromen-7-yl) 4-nitrobenzoate
CID 7917022
4,8-dimethyl-7-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)chromen-2-one
CID 26436675
3-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 1332998
[4-nitro-2-(trifluoromethyl)phenyl]boronic acid
CID 15541255

Frequently Asked Questions

What is the IUPAC name of 3,4,8-trimethyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one?
The IUPAC name of 3,4,8-trimethyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one (CID 1324253) is 3,4,8-trimethyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one.
What is the SMILES notation for 3,4,8-trimethyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one?
The canonical SMILES for 3,4,8-trimethyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one is Cc1c(C)c2ccc(Oc3ccc([N+](=O)[O-])cc3C(F)(F)F)c(C)c2oc1=O.
What is the InChIKey of 3,4,8-trimethyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one?
The InChIKey is FNSJRPRFZPFEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO5/c1-9-10(2)18(24)28-17-11(3)15(7-5-13(9)17)27-16-6-4-12(23(25)26)8-14(16)19(20,21)22/h4-8H,1-3H3.
What are the key properties of 3,4,8-trimethyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one?
3,4,8-trimethyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one has a molecular weight of 393.32 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,8-trimethyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one is sourced from PubChem (CID 1324253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).