[3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C24H21ClF3NO7 — CID 3794746

About [3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 3794746) has the molecular formula C24H21ClF3NO7 and a molecular weight of 527.88 g/mol. Its IUPAC name is [3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: [3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 3794746
• Molecular Formula: C24H21ClF3NO7
• Molecular Weight: 527.88 g/mol
• Exact Mass: 527.10
• IUPAC Name: [3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: CC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(Oc3ccc(Cl)cc3)c(C(F)(F)F)oc2c1
• InChI: InChI=1S/C24H21ClF3NO7/c1-12(29-22(32)36-23(2,3)4)21(31)34-15-9-10-16-17(11-15)35-20(24(26,27)28)19(18(16)30)33-14-7-5-13(25)6-8-14/h5-12H,1-4H3,(H,29,32)
• InChIKey: ADFOYFITXASPRF-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 104.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.88
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of [3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 3794746) is [3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for [3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for [3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(Oc3ccc(Cl)cc3)c(C(F)(F)F)oc2c1.

What is the InChIKey of [3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is ADFOYFITXASPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3NO7/c1-12(29-22(32)36-23(2,3)4)21(31)34-15-9-10-16-17(11-15)35-20(24(26,27)28)19(18(16)30)33-14-7-5-13(25)6-8-14/h5-12H,1-4H3,(H,29,32).

What are the key properties of [3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

[3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 527.88 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-chlorophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 3794746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).