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

C17H10F3NO5 — CID 1323001

IUPAC4-methyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(Oc3ccc([N+](=O)[O-])cc3C(F)(F)F)ccc12
InChIInChI=1S/C17H10F3NO5/c1-9-6-16(22)26-15-8-11(3-4-12(9)15)25-14-5-2-10(21(23)24)7-13(14)17(18,19)20/h2-8H,1H3
InChIKeyRZWQPIQJZVCBSE-UHFFFAOYSA-N
MW365.26 g/mol
LogP4.82
Rot. Bonds3

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

4-methyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one (PubChem CID 1323001) has the molecular formula C17H10F3NO5 and a molecular weight of 365.26 g/mol. Its IUPAC name is 4-methyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one
PubChem CID1323001
Molecular FormulaC17H10F3NO5
Molecular Weight365.26 g/mol
Exact Mass365.05
IUPAC Name4-methyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one
SMILESCc1cc(=O)oc2cc(Oc3ccc([N+](=O)[O-])cc3C(F)(F)F)ccc12
InChIInChI=1S/C17H10F3NO5/c1-9-6-16(22)26-15-8-11(3-4-12(9)15)25-14-5-2-10(21(23)24)7-13(14)17(18,19)20/h2-8H,1H3
InChIKeyRZWQPIQJZVCBSE-UHFFFAOYSA-N
XLogP4.82
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 54.82
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one?
The IUPAC name of 4-methyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one (CID 1323001) is 4-methyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one.
What is the SMILES notation for 4-methyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one?
The canonical SMILES for 4-methyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one is Cc1cc(=O)oc2cc(Oc3ccc([N+](=O)[O-])cc3C(F)(F)F)ccc12.
What is the InChIKey of 4-methyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one?
The InChIKey is RZWQPIQJZVCBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3NO5/c1-9-6-16(22)26-15-8-11(3-4-12(9)15)25-14-5-2-10(21(23)24)7-13(14)17(18,19)20/h2-8H,1H3.
What are the key properties of 4-methyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one?
4-methyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one has a molecular weight of 365.26 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[4-nitro-2-(trifluoromethyl)phenoxy]chromen-2-one is sourced from PubChem (CID 1323001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).