[4-(trifluoromethyl)phenyl] 8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromene-3-carboxylate

C25H17F3O4 — CID 118573459

IUPAC[4-(trifluoromethyl)phenyl] 8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromene-3-carboxylate
SMILESO=C(Oc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)COc1cc3c(cc1-2)CCCC3=O
InChIInChI=1S/C25H17F3O4/c26-25(27,28)17-5-7-18(8-6-17)32-24(30)15-4-9-19-16(10-15)13-31-23-12-20-14(11-21(19)23)2-1-3-22(20)29/h4-12H,1-3,13H2
InChIKeyMECFVABMZZPELC-UHFFFAOYSA-N
MW438.40 g/mol
LogP6.00
Rot. Bonds2

About [4-(trifluoromethyl)phenyl] 8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromene-3-carboxylate

[4-(trifluoromethyl)phenyl] 8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromene-3-carboxylate (PubChem CID 118573459) has the molecular formula C25H17F3O4 and a molecular weight of 438.40 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] 8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromene-3-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] 8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromene-3-carboxylate
PubChem CID118573459
Molecular FormulaC25H17F3O4
Molecular Weight438.40 g/mol
Exact Mass438.11
IUPAC Name[4-(trifluoromethyl)phenyl] 8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromene-3-carboxylate
SMILESO=C(Oc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)COc1cc3c(cc1-2)CCCC3=O
InChIInChI=1S/C25H17F3O4/c26-25(27,28)17-5-7-18(8-6-17)32-24(30)15-4-9-19-16(10-15)13-31-23-12-20-14(11-21(19)23)2-1-3-22(20)29/h4-12H,1-3,13H2
InChIKeyMECFVABMZZPELC-UHFFFAOYSA-N
XLogP6.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.40
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] 8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromene-3-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl] 8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromene-3-carboxylate (CID 118573459) is [4-(trifluoromethyl)phenyl] 8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromene-3-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] 8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromene-3-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] 8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromene-3-carboxylate is O=C(Oc1ccc(C(F)(F)F)cc1)c1ccc2c(c1)COc1cc3c(cc1-2)CCCC3=O.
What is the InChIKey of [4-(trifluoromethyl)phenyl] 8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromene-3-carboxylate?
The InChIKey is MECFVABMZZPELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3O4/c26-25(27,28)17-5-7-18(8-6-17)32-24(30)15-4-9-19-16(10-15)13-31-23-12-20-14(11-21(19)23)2-1-3-22(20)29/h4-12H,1-3,13H2.
What are the key properties of [4-(trifluoromethyl)phenyl] 8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromene-3-carboxylate?
[4-(trifluoromethyl)phenyl] 8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromene-3-carboxylate has a molecular weight of 438.40 g/mol, XLogP of 6.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] 8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromene-3-carboxylate is sourced from PubChem (CID 118573459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).