1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione

C20H17F3O3 — CID 78322584

IUPAC1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESO=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)CCCO2
InChIInChI=1S/C20H17F3O3/c21-20(22,23)16-6-2-1-5-15(16)18(25)9-8-17(24)13-7-10-19-14(12-13)4-3-11-26-19/h1-2,5-7,10,12H,3-4,8-9,11H2
InChIKeyIFXJYZBJANGCAM-UHFFFAOYSA-N
MW362.35 g/mol
LogP4.88
Rot. Bonds5

About 1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione

1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 78322584) has the molecular formula C20H17F3O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
PubChem CID78322584
Molecular FormulaC20H17F3O3
Molecular Weight362.35 g/mol
Exact Mass362.11
IUPAC Name1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESO=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)CCCO2
InChIInChI=1S/C20H17F3O3/c21-20(22,23)16-6-2-1-5-15(16)18(25)9-8-17(24)13-7-10-19-14(12-13)4-3-11-26-19/h1-2,5-7,10,12H,3-4,8-9,11H2
InChIKeyIFXJYZBJANGCAM-UHFFFAOYSA-N
XLogP4.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione (CID 78322584) is 1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione is O=C(CCC(=O)c1ccccc1C(F)(F)F)c1ccc2c(c1)CCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione?
The InChIKey is IFXJYZBJANGCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O3/c21-20(22,23)16-6-2-1-5-15(16)18(25)9-8-17(24)13-7-10-19-14(12-13)4-3-11-26-19/h1-2,5-7,10,12H,3-4,8-9,11H2.
What are the key properties of 1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione?
1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 362.35 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 78322584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).