[3-(4-iodophenoxy)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] acetate

C19H12F3IO5 — CID 1386919

IUPAC[3-(4-iodophenoxy)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)c(Oc3ccc(I)cc3)c(C(F)(F)F)oc2c1C
InChIInChI=1S/C19H12F3IO5/c1-9-14(26-10(2)24)8-7-13-15(25)17(18(19(20,21)22)28-16(9)13)27-12-5-3-11(23)4-6-12/h3-8H,1-2H3
InChIKeyXFGVUGJKQASLEQ-UHFFFAOYSA-N
MW504.20 g/mol
LogP5.44
Rot. Bonds3

About [3-(4-iodophenoxy)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] acetate

[3-(4-iodophenoxy)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] acetate (PubChem CID 1386919) has the molecular formula C19H12F3IO5 and a molecular weight of 504.20 g/mol. Its IUPAC name is [3-(4-iodophenoxy)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] acetate.

Molecular Properties

Compound Name[3-(4-iodophenoxy)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] acetate
PubChem CID1386919
Molecular FormulaC19H12F3IO5
Molecular Weight504.20 g/mol
Exact Mass503.97
IUPAC Name[3-(4-iodophenoxy)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)c(Oc3ccc(I)cc3)c(C(F)(F)F)oc2c1C
InChIInChI=1S/C19H12F3IO5/c1-9-14(26-10(2)24)8-7-13-15(25)17(18(19(20,21)22)28-16(9)13)27-12-5-3-11(23)4-6-12/h3-8H,1-2H3
InChIKeyXFGVUGJKQASLEQ-UHFFFAOYSA-N
XLogP5.44
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.20
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-iodophenoxy)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] acetate?
The IUPAC name of [3-(4-iodophenoxy)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] acetate (CID 1386919) is [3-(4-iodophenoxy)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] acetate.
What is the SMILES notation for [3-(4-iodophenoxy)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] acetate?
The canonical SMILES for [3-(4-iodophenoxy)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] acetate is CC(=O)Oc1ccc2c(=O)c(Oc3ccc(I)cc3)c(C(F)(F)F)oc2c1C.
What is the InChIKey of [3-(4-iodophenoxy)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] acetate?
The InChIKey is XFGVUGJKQASLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3IO5/c1-9-14(26-10(2)24)8-7-13-15(25)17(18(19(20,21)22)28-16(9)13)27-12-5-3-11(23)4-6-12/h3-8H,1-2H3.
What are the key properties of [3-(4-iodophenoxy)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] acetate?
[3-(4-iodophenoxy)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] acetate has a molecular weight of 504.20 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-iodophenoxy)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] acetate is sourced from PubChem (CID 1386919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).