8-[(E)-2-methyl-4-oxo-6-[3-(trifluoromethyl)phenyl]hex-5-en-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one

C25H21F3O4 — CID 127041363

IUPAC8-[(E)-2-methyl-4-oxo-6-[3-(trifluoromethyl)phenyl]hex-5-en-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one
SMILESCC(C)(CC(=O)/C=C/c1cccc(C(F)(F)F)c1)C1Cc2c(ccc3ccc(=O)oc23)O1
InChIInChI=1S/C25H21F3O4/c1-24(2,14-18(29)9-6-15-4-3-5-17(12-15)25(26,27)28)21-13-19-20(31-21)10-7-16-8-11-22(30)32-23(16)19/h3-12,21H,13-14H2,1-2H3/b9-6+
InChIKeyRHPCMGHSDDXZKL-RMKNXTFCSA-N
MW442.43 g/mol
LogP5.81
Rot. Bonds5

About 8-[(E)-2-methyl-4-oxo-6-[3-(trifluoromethyl)phenyl]hex-5-en-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one

8-[(E)-2-methyl-4-oxo-6-[3-(trifluoromethyl)phenyl]hex-5-en-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one (PubChem CID 127041363) has the molecular formula C25H21F3O4 and a molecular weight of 442.43 g/mol. Its IUPAC name is 8-[(E)-2-methyl-4-oxo-6-[3-(trifluoromethyl)phenyl]hex-5-en-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one.

Molecular Properties

Compound Name8-[(E)-2-methyl-4-oxo-6-[3-(trifluoromethyl)phenyl]hex-5-en-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one
PubChem CID127041363
Molecular FormulaC25H21F3O4
Molecular Weight442.43 g/mol
Exact Mass442.14
IUPAC Name8-[(E)-2-methyl-4-oxo-6-[3-(trifluoromethyl)phenyl]hex-5-en-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one
SMILESCC(C)(CC(=O)/C=C/c1cccc(C(F)(F)F)c1)C1Cc2c(ccc3ccc(=O)oc23)O1
InChIInChI=1S/C25H21F3O4/c1-24(2,14-18(29)9-6-15-4-3-5-17(12-15)25(26,27)28)21-13-19-20(31-21)10-7-16-8-11-22(30)32-23(16)19/h3-12,21H,13-14H2,1-2H3/b9-6+
InChIKeyRHPCMGHSDDXZKL-RMKNXTFCSA-N
XLogP5.81
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.43
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-methyl-4-oxo-6-[3-(trifluoromethyl)phenyl]hex-5-en-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one?
The IUPAC name of 8-[(E)-2-methyl-4-oxo-6-[3-(trifluoromethyl)phenyl]hex-5-en-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one (CID 127041363) is 8-[(E)-2-methyl-4-oxo-6-[3-(trifluoromethyl)phenyl]hex-5-en-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one.
What is the SMILES notation for 8-[(E)-2-methyl-4-oxo-6-[3-(trifluoromethyl)phenyl]hex-5-en-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one?
The canonical SMILES for 8-[(E)-2-methyl-4-oxo-6-[3-(trifluoromethyl)phenyl]hex-5-en-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one is CC(C)(CC(=O)/C=C/c1cccc(C(F)(F)F)c1)C1Cc2c(ccc3ccc(=O)oc23)O1.
What is the InChIKey of 8-[(E)-2-methyl-4-oxo-6-[3-(trifluoromethyl)phenyl]hex-5-en-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one?
The InChIKey is RHPCMGHSDDXZKL-RMKNXTFCSA-N. The full InChI is InChI=1S/C25H21F3O4/c1-24(2,14-18(29)9-6-15-4-3-5-17(12-15)25(26,27)28)21-13-19-20(31-21)10-7-16-8-11-22(30)32-23(16)19/h3-12,21H,13-14H2,1-2H3/b9-6+.
What are the key properties of 8-[(E)-2-methyl-4-oxo-6-[3-(trifluoromethyl)phenyl]hex-5-en-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one?
8-[(E)-2-methyl-4-oxo-6-[3-(trifluoromethyl)phenyl]hex-5-en-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one has a molecular weight of 442.43 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-methyl-4-oxo-6-[3-(trifluoromethyl)phenyl]hex-5-en-2-yl]-8,9-dihydrofuro[2,3-h]chromen-2-one is sourced from PubChem (CID 127041363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).