1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

C20H17F3O3 — CID 78323206

IUPAC1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCC2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H17F3O3/c21-20(22,23)16-5-1-3-14(11-16)17(24)8-9-18(25)15-7-6-13-4-2-10-26-19(13)12-15/h1,3,5-7,11-12H,2,4,8-10H2
InChIKeyYRWXYJJBENWIJB-UHFFFAOYSA-N
MW362.35 g/mol
LogP4.88
Rot. Bonds5

About 1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 78323206) has the molecular formula C20H17F3O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
PubChem CID78323206
Molecular FormulaC20H17F3O3
Molecular Weight362.35 g/mol
Exact Mass362.11
IUPAC Name1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2c(c1)OCCC2)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H17F3O3/c21-20(22,23)16-5-1-3-14(11-16)17(24)8-9-18(25)15-7-6-13-4-2-10-26-19(13)12-15/h1,3,5-7,11-12H,2,4,8-10H2
InChIKeyYRWXYJJBENWIJB-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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Related Compounds

1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-4-ylbutane-1,4-dione
CID 78322586
tris(1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-phenylbutane-1,4-dione);1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-pyridin-2-ylbutane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(2-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(3-fluorophenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-(4-methylphenyl)butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[2-(trifluoromethyl)phenyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 159706390
1-(2,3-dihydro-1,4-benzodithiin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 78323532
3-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]propan-1-one
CID 11000484
1-(5,7-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 90363499
2-iodo-1-[3-(trifluoromethyl)phenyl]ethanone
CID 22137990
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 68769341
1-(3,4-dihydro-2H-chromen-6-yl)-4-(2-methylphenyl)butane-1,4-dione
CID 90355177
1-(3,4-dihydro-2H-chromen-6-yl)-4-thiophen-2-ylbutane-1,4-dione
CID 90354576
2-cyclopentylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone
CID 2381216
1-(3,4-dihydro-2H-chromen-6-yl)pentan-1-one
CID 61027347
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90354493

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (CID 78323206) is 1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is O=C(CCC(=O)c1ccc2c(c1)OCCC2)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
The InChIKey is YRWXYJJBENWIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O3/c21-20(22,23)16-5-1-3-14(11-16)17(24)8-9-18(25)15-7-6-13-4-2-10-26-19(13)12-15/h1,3,5-7,11-12H,2,4,8-10H2.
What are the key properties of 1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(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-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 78323206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).