2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butyl]isoindole-1,3-dione

C20H14F3NO3 — CID 50994551

IUPAC2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butyl]isoindole-1,3-dione
SMILESCC(=O)/C(=C/c1ccc(C(F)(F)F)cc1)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H14F3NO3/c1-12(25)14(10-13-6-8-15(9-7-13)20(21,22)23)11-24-18(26)16-4-2-3-5-17(16)19(24)27/h2-10H,11H2,1H3/b14-10+
InChIKeyAZJPCZLLEGDNQC-GXDHUFHOSA-N
MW373.33 g/mol
LogP3.97
Rot. Bonds4

About 2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butyl]isoindole-1,3-dione

2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butyl]isoindole-1,3-dione (PubChem CID 50994551) has the molecular formula C20H14F3NO3 and a molecular weight of 373.33 g/mol. Its IUPAC name is 2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butyl]isoindole-1,3-dione
PubChem CID50994551
Molecular FormulaC20H14F3NO3
Molecular Weight373.33 g/mol
Exact Mass373.09
IUPAC Name2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butyl]isoindole-1,3-dione
SMILESCC(=O)/C(=C/c1ccc(C(F)(F)F)cc1)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H14F3NO3/c1-12(25)14(10-13-6-8-15(9-7-13)20(21,22)23)11-24-18(26)16-4-2-3-5-17(16)19(24)27/h2-10H,11H2,1H3/b14-10+
InChIKeyAZJPCZLLEGDNQC-GXDHUFHOSA-N
XLogP3.97
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 53.97
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butyl]isoindole-1,3-dione (CID 50994551) is 2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butyl]isoindole-1,3-dione is CC(=O)/C(=C/c1ccc(C(F)(F)F)cc1)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butyl]isoindole-1,3-dione?
The InChIKey is AZJPCZLLEGDNQC-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H14F3NO3/c1-12(25)14(10-13-6-8-15(9-7-13)20(21,22)23)11-24-18(26)16-4-2-3-5-17(16)19(24)27/h2-10H,11H2,1H3/b14-10+.
What are the key properties of 2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butyl]isoindole-1,3-dione?
2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butyl]isoindole-1,3-dione has a molecular weight of 373.33 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methylidene]butyl]isoindole-1,3-dione is sourced from PubChem (CID 50994551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).