1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione

C37H34F6O7S — CID 162189057

IUPAC1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione
SMILESCc1cc(C)c(C(=O)CC(=O)c2c(C)cc(C)cc2C)c(C)c1.O=C(CC(=O)C(F)(F)F)c1ccco1.O=C(CC(=O)C(F)(F)F)c1cccs1
InChIInChI=1S/C21H24O2.C8H5F3O3.C8H5F3O2S/c1-12-7-14(3)20(15(4)8-12)18(22)11-19(23)21-16(5)9-13(2)10-17(21)6;2*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h7-10H,11H2,1-6H3;2*1-3H,4H2
InChIKeyZQBAGIGDTNXWPR-UHFFFAOYSA-N
MW736.73 g/mol
LogP9.43
Rot. Bonds10

About 1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione

1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione (PubChem CID 162189057) has the molecular formula C37H34F6O7S and a molecular weight of 736.73 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione.

Molecular Properties

Compound Name1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione
PubChem CID162189057
Molecular FormulaC37H34F6O7S
Molecular Weight736.73 g/mol
Exact Mass736.19
IUPAC Name1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione
SMILESCc1cc(C)c(C(=O)CC(=O)c2c(C)cc(C)cc2C)c(C)c1.O=C(CC(=O)C(F)(F)F)c1ccco1.O=C(CC(=O)C(F)(F)F)c1cccs1
InChIInChI=1S/C21H24O2.C8H5F3O3.C8H5F3O2S/c1-12-7-14(3)20(15(4)8-12)18(22)11-19(23)21-16(5)9-13(2)10-17(21)6;2*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h7-10H,11H2,1-6H3;2*1-3H,4H2
InChIKeyZQBAGIGDTNXWPR-UHFFFAOYSA-N
XLogP9.43
TPSA115.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.73
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-1-(furan-2-yl)-4-methylpentane-1,3-dione
CID 90929550
4,4-difluoro-1-(furan-2-yl)pentane-1,3-dione
CID 102033516
1-(1-benzothiophen-2-yl)-3-(furan-2-yl)propane-1,3-dione
CID 114910186
N'-[1-(furan-2-yl)ethenyl]thiophene-2-carbohydrazide
CID 2715141
4,4,5,5,6,6,6-heptafluoro-1-(furan-2-yl)hexane-1,3-dione;nickel
CID 54608465
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(thiophene-2-carbonylamino)propanoate
CID 43027083
5,5-dimethylhexane-2,4-dione;4,4-dimethyl-1-phenylpentane-1,3-dione;1,3-diphenylpropane-1,3-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione;1,1,1,3,5,5-hexafluorohexane-2,4-dione;6-methylheptane-2,4-dione;5-methylhexane-2,4-dione;1,1,1,5,5-pentafluorohexane-2,4-dione;pentane-2,4-dione;2,2,6,6-tetramethylheptane-3,5-dione;1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione
CID 159504375
1-thiophen-2-yl-4-(2,4,6-trimethylphenoxy)butan-1-one
CID 63567770
4-oxo-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-4-thiophen-2-ylbutanamide
CID 27782894
1-(furan-2-yl)-4-methoxy-4-methylpentane-1,3-dione
CID 165483416
2-fluoro-1-(furan-2-yl)-2-methylpropan-1-one
CID 130561931
2-(furan-2-yl)-1-thiophen-2-ylethanone
CID 83173067

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione?
The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione (CID 162189057) is 1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione.
What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione?
The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione is Cc1cc(C)c(C(=O)CC(=O)c2c(C)cc(C)cc2C)c(C)c1.O=C(CC(=O)C(F)(F)F)c1ccco1.O=C(CC(=O)C(F)(F)F)c1cccs1.
What is the InChIKey of 1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione?
The InChIKey is ZQBAGIGDTNXWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2.C8H5F3O3.C8H5F3O2S/c1-12-7-14(3)20(15(4)8-12)18(22)11-19(23)21-16(5)9-13(2)10-17(21)6;2*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h7-10H,11H2,1-6H3;2*1-3H,4H2.
What are the key properties of 1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione?
1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione has a molecular weight of 736.73 g/mol, XLogP of 9.43, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione is sourced from PubChem (CID 162189057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).