3-(2-butoxyethyl)-7-methyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindol-1-one

C23H24F3NO3 — CID 162643646

IUPAC3-(2-butoxyethyl)-7-methyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindol-1-one
SMILESCCCCOCCC1c2cccc(C)c2C(=O)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H24F3NO3/c1-3-4-13-30-14-12-19-18-7-5-6-15(2)20(18)22(29)27(19)21(28)16-8-10-17(11-9-16)23(24,25)26/h5-11,19H,3-4,12-14H2,1-2H3
InChIKeyGUUQCYQQISUKIG-UHFFFAOYSA-N
MW419.44 g/mol
LogP5.56
Rot. Bonds7

About 3-(2-butoxyethyl)-7-methyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindol-1-one

3-(2-butoxyethyl)-7-methyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindol-1-one (PubChem CID 162643646) has the molecular formula C23H24F3NO3 and a molecular weight of 419.44 g/mol. Its IUPAC name is 3-(2-butoxyethyl)-7-methyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(2-butoxyethyl)-7-methyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindol-1-one
PubChem CID162643646
Molecular FormulaC23H24F3NO3
Molecular Weight419.44 g/mol
Exact Mass419.17
IUPAC Name3-(2-butoxyethyl)-7-methyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindol-1-one
SMILESCCCCOCCC1c2cccc(C)c2C(=O)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H24F3NO3/c1-3-4-13-30-14-12-19-18-7-5-6-15(2)20(18)22(29)27(19)21(28)16-8-10-17(11-9-16)23(24,25)26/h5-11,19H,3-4,12-14H2,1-2H3
InChIKeyGUUQCYQQISUKIG-UHFFFAOYSA-N
XLogP5.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.44
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxyethyl)-7-methyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindol-1-one?
The IUPAC name of 3-(2-butoxyethyl)-7-methyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindol-1-one (CID 162643646) is 3-(2-butoxyethyl)-7-methyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-(2-butoxyethyl)-7-methyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindol-1-one?
The canonical SMILES for 3-(2-butoxyethyl)-7-methyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindol-1-one is CCCCOCCC1c2cccc(C)c2C(=O)N1C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(2-butoxyethyl)-7-methyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindol-1-one?
The InChIKey is GUUQCYQQISUKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO3/c1-3-4-13-30-14-12-19-18-7-5-6-15(2)20(18)22(29)27(19)21(28)16-8-10-17(11-9-16)23(24,25)26/h5-11,19H,3-4,12-14H2,1-2H3.
What are the key properties of 3-(2-butoxyethyl)-7-methyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindol-1-one?
3-(2-butoxyethyl)-7-methyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindol-1-one has a molecular weight of 419.44 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxyethyl)-7-methyl-2-[4-(trifluoromethyl)benzoyl]-3H-isoindol-1-one is sourced from PubChem (CID 162643646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).