7-[(2-methoxy-5-nitrophenyl)methoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one

C19H14F3NO6 — CID 1285264

IUPAC7-[(2-methoxy-5-nitrophenyl)methoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one
SMILESCOc1ccc([N+](=O)[O-])cc1COc1ccc2c(C(F)(F)F)cc(=O)oc2c1C
InChIInChI=1S/C19H14F3NO6/c1-10-15(28-9-11-7-12(23(25)26)3-5-16(11)27-2)6-4-13-14(19(20,21)22)8-17(24)29-18(10)13/h3-8H,9H2,1-2H3
InChIKeyXYGICSJKNCXMCC-UHFFFAOYSA-N
MW409.32 g/mol
LogP4.62
Rot. Bonds5

About 7-[(2-methoxy-5-nitrophenyl)methoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one

7-[(2-methoxy-5-nitrophenyl)methoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one (PubChem CID 1285264) has the molecular formula C19H14F3NO6 and a molecular weight of 409.32 g/mol. Its IUPAC name is 7-[(2-methoxy-5-nitrophenyl)methoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-[(2-methoxy-5-nitrophenyl)methoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one
PubChem CID1285264
Molecular FormulaC19H14F3NO6
Molecular Weight409.32 g/mol
Exact Mass409.08
IUPAC Name7-[(2-methoxy-5-nitrophenyl)methoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one
SMILESCOc1ccc([N+](=O)[O-])cc1COc1ccc2c(C(F)(F)F)cc(=O)oc2c1C
InChIInChI=1S/C19H14F3NO6/c1-10-15(28-9-11-7-12(23(25)26)3-5-16(11)27-2)6-4-13-14(19(20,21)22)8-17(24)29-18(10)13/h3-8H,9H2,1-2H3
InChIKeyXYGICSJKNCXMCC-UHFFFAOYSA-N
XLogP4.62
TPSA91.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 54.62
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

7-methoxy-8-methyl-4-(trifluoromethyl)chromen-2-one
CID 881569
3-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 1332998
8-methyl-7-(2-oxopropoxy)-4-(trifluoromethyl)chromen-2-one
CID 19003657
6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methylchromen-2-one
CID 2913583
3,4,8-trimethyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one
CID 1324253
2-[(2-methoxy-5-nitrophenyl)methoxy]-1,3-dimethylbenzene
CID 83044556
1-[(2-methoxy-5-nitrophenyl)methoxy]-2,4-dimethylbenzene
CID 60656948
1-fluoro-2-[(2-methoxy-5-nitrophenyl)methoxy]-4-methylbenzene
CID 64853757
2-fluoro-1-[(2-methoxy-5-nitrophenyl)methoxy]-3-methylbenzene
CID 103988326
2-[(5-bromo-2-fluorophenoxy)methyl]-1-methoxy-4-nitrobenzene
CID 114672725
7-[2-(4-bromophenyl)-2-oxoethoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one
CID 1332001
benzyl 2-[8-methyl-2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetate
CID 1331944

Frequently Asked Questions

What is the IUPAC name of 7-[(2-methoxy-5-nitrophenyl)methoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-[(2-methoxy-5-nitrophenyl)methoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one (CID 1285264) is 7-[(2-methoxy-5-nitrophenyl)methoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-[(2-methoxy-5-nitrophenyl)methoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-[(2-methoxy-5-nitrophenyl)methoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one is COc1ccc([N+](=O)[O-])cc1COc1ccc2c(C(F)(F)F)cc(=O)oc2c1C.
What is the InChIKey of 7-[(2-methoxy-5-nitrophenyl)methoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one?
The InChIKey is XYGICSJKNCXMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3NO6/c1-10-15(28-9-11-7-12(23(25)26)3-5-16(11)27-2)6-4-13-14(19(20,21)22)8-17(24)29-18(10)13/h3-8H,9H2,1-2H3.
What are the key properties of 7-[(2-methoxy-5-nitrophenyl)methoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one?
7-[(2-methoxy-5-nitrophenyl)methoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one has a molecular weight of 409.32 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methoxy-5-nitrophenyl)methoxy]-8-methyl-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 1285264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).