3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-[1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl]pyran-2-one

C26H23F3O3 — CID 174304564

IUPAC3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-[1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl]pyran-2-one
SMILESCCC(=Cc1cccc(C(F)(F)F)c1)c1cc(O)c(C(c2ccccc2)C2CC2)c(=O)o1
InChIInChI=1S/C26H23F3O3/c1-2-17(13-16-7-6-10-20(14-16)26(27,28)29)22-15-21(30)24(25(31)32-22)23(19-11-12-19)18-8-4-3-5-9-18/h3-10,13-15,19,23,30H,2,11-12H2,1H3
InChIKeyNBBCGBARIRXLFT-UHFFFAOYSA-N
MW440.46 g/mol
LogP6.86
Rot. Bonds6

About 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-[1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl]pyran-2-one

3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-[1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl]pyran-2-one (PubChem CID 174304564) has the molecular formula C26H23F3O3 and a molecular weight of 440.46 g/mol. Its IUPAC name is 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-[1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl]pyran-2-one.

Molecular Properties

Compound Name3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-[1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl]pyran-2-one
PubChem CID174304564
Molecular FormulaC26H23F3O3
Molecular Weight440.46 g/mol
Exact Mass440.16
IUPAC Name3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-[1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl]pyran-2-one
SMILESCCC(=Cc1cccc(C(F)(F)F)c1)c1cc(O)c(C(c2ccccc2)C2CC2)c(=O)o1
InChIInChI=1S/C26H23F3O3/c1-2-17(13-16-7-6-10-20(14-16)26(27,28)29)22-15-21(30)24(25(31)32-22)23(19-11-12-19)18-8-4-3-5-9-18/h3-10,13-15,19,23,30H,2,11-12H2,1H3
InChIKeyNBBCGBARIRXLFT-UHFFFAOYSA-N
XLogP6.86
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2-cyclopropylethyl)-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one
CID 54720553
2-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 82085380
1-[2-(bromomethyl)but-1-enyl]-3-(trifluoromethyl)benzene
CID 79323133
3-methyl-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)phenyl]methylidene]butan-1-amine
CID 79342888
3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoic acid
CID 54484419
(2Z,6E)-4-methyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one
CID 2329911
1-(3,3-diethoxy-2-nitroprop-1-enyl)-3-(trifluoromethyl)benzene
CID 159249644
(E)-3-di(propan-2-yloxy)phosphoryl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 88636969
4-propan-2-ylcyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]propanoic acid
CID 123669891
1-[4-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one
CID 119560149
2-[4-[3-[3-(trifluoromethyl)phenyl]butanoyl]morpholin-2-yl]acetic acid
CID 119248672
2-[(2R)-4-[(3R)-3-[3-(trifluoromethyl)phenyl]butanoyl]morpholin-2-yl]acetic acid
CID 124692935

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-[1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl]pyran-2-one?
The IUPAC name of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-[1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl]pyran-2-one (CID 174304564) is 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-[1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl]pyran-2-one.
What is the SMILES notation for 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-[1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl]pyran-2-one?
The canonical SMILES for 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-[1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl]pyran-2-one is CCC(=Cc1cccc(C(F)(F)F)c1)c1cc(O)c(C(c2ccccc2)C2CC2)c(=O)o1.
What is the InChIKey of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-[1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl]pyran-2-one?
The InChIKey is NBBCGBARIRXLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3O3/c1-2-17(13-16-7-6-10-20(14-16)26(27,28)29)22-15-21(30)24(25(31)32-22)23(19-11-12-19)18-8-4-3-5-9-18/h3-10,13-15,19,23,30H,2,11-12H2,1H3.
What are the key properties of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-[1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl]pyran-2-one?
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-[1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl]pyran-2-one has a molecular weight of 440.46 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-[1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl]pyran-2-one is sourced from PubChem (CID 174304564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).