2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylidene-3-oxopentyl]isoindole-1,3-dione

C22H15F6NO3 — CID 53356195

IUPAC2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylidene-3-oxopentyl]isoindole-1,3-dione
SMILESC=C(C(=O)CC)[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H15F6NO3/c1-3-17(30)11(2)18(29-19(31)15-6-4-5-7-16(15)20(29)32)12-8-13(21(23,24)25)10-14(9-12)22(26,27)28/h4-10,18H,2-3H2,1H3/t18-/m0/s1
InChIKeyJXHMIEHTSHUSIK-SFHVURJKSA-N
MW455.35 g/mol
LogP5.60
Rot. Bonds5

About 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylidene-3-oxopentyl]isoindole-1,3-dione

2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylidene-3-oxopentyl]isoindole-1,3-dione (PubChem CID 53356195) has the molecular formula C22H15F6NO3 and a molecular weight of 455.35 g/mol. Its IUPAC name is 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylidene-3-oxopentyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylidene-3-oxopentyl]isoindole-1,3-dione
PubChem CID53356195
Molecular FormulaC22H15F6NO3
Molecular Weight455.35 g/mol
Exact Mass455.10
IUPAC Name2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylidene-3-oxopentyl]isoindole-1,3-dione
SMILESC=C(C(=O)CC)[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H15F6NO3/c1-3-17(30)11(2)18(29-19(31)15-6-4-5-7-16(15)20(29)32)12-8-13(21(23,24)25)10-14(9-12)22(26,27)28/h4-10,18H,2-3H2,1H3/t18-/m0/s1
InChIKeyJXHMIEHTSHUSIK-SFHVURJKSA-N
XLogP5.60
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.35
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3,5-dimethylphenyl)-2-oxopropyl]isoindole-1,3-dione
CID 122467290
N-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 16590769
(2S)-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetate
CID 6948636
methyl 2-[(S)-(1,3-dioxoisoindol-2-yl)-(4-nitrophenyl)methyl]prop-2-enoate
CID 132541324
2-(1-ethylsulfonyl-2,2,2-trifluoroethyl)isoindole-1,3-dione
CID 121001111
2-[3,5-bis(trifluoromethyl)phenyl]isoquinoline-1,3,4-trione
CID 10715230
ethyl 2-(1,3-dioxoisoindol-2-yl)-3,3,3-trifluoropropanoate
CID 53378073
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylidenepentanoate
CID 10912681
(3R)-2-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxy-3H-isoindol-1-one
CID 132539406
2-[[3-methyl-5-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]isoindole-1,3-dione
CID 118084139
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-N-[4-(trifluoromethyl)phenyl]propanamide
CID 122378061
3-[3,5-bis(trifluoromethyl)phenyl]-3-phenylpropanoic acid
CID 132543215

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylidene-3-oxopentyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylidene-3-oxopentyl]isoindole-1,3-dione (CID 53356195) is 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylidene-3-oxopentyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylidene-3-oxopentyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylidene-3-oxopentyl]isoindole-1,3-dione is C=C(C(=O)CC)[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylidene-3-oxopentyl]isoindole-1,3-dione?
The InChIKey is JXHMIEHTSHUSIK-SFHVURJKSA-N. The full InChI is InChI=1S/C22H15F6NO3/c1-3-17(30)11(2)18(29-19(31)15-6-4-5-7-16(15)20(29)32)12-8-13(21(23,24)25)10-14(9-12)22(26,27)28/h4-10,18H,2-3H2,1H3/t18-/m0/s1.
What are the key properties of 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylidene-3-oxopentyl]isoindole-1,3-dione?
2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylidene-3-oxopentyl]isoindole-1,3-dione has a molecular weight of 455.35 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylidene-3-oxopentyl]isoindole-1,3-dione is sourced from PubChem (CID 53356195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).