9b-(3-methoxy-4-methylphenyl)-1-(3,4,5-trifluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one

C25H19F3N2O3 — CID 118719492

IUPAC9b-(3-methoxy-4-methylphenyl)-1-(3,4,5-trifluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
SMILESCOc1cc(C23c4ccccc4C(=O)N2CCN3C(=O)c2cc(F)c(F)c(F)c2)ccc1C
InChIInChI=1S/C25H19F3N2O3/c1-14-7-8-16(13-21(14)33-2)25-18-6-4-3-5-17(18)24(32)30(25)10-9-29(25)23(31)15-11-19(26)22(28)20(27)12-15/h3-8,11-13H,9-10H2,1-2H3
InChIKeyIKXVMZAMVPJCJU-UHFFFAOYSA-N
MW452.43 g/mol
LogP4.23
Rot. Bonds3

About 9b-(3-methoxy-4-methylphenyl)-1-(3,4,5-trifluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one

9b-(3-methoxy-4-methylphenyl)-1-(3,4,5-trifluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one (PubChem CID 118719492) has the molecular formula C25H19F3N2O3 and a molecular weight of 452.43 g/mol. Its IUPAC name is 9b-(3-methoxy-4-methylphenyl)-1-(3,4,5-trifluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one.

Molecular Properties

Compound Name9b-(3-methoxy-4-methylphenyl)-1-(3,4,5-trifluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
PubChem CID118719492
Molecular FormulaC25H19F3N2O3
Molecular Weight452.43 g/mol
Exact Mass452.13
IUPAC Name9b-(3-methoxy-4-methylphenyl)-1-(3,4,5-trifluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
SMILESCOc1cc(C23c4ccccc4C(=O)N2CCN3C(=O)c2cc(F)c(F)c(F)c2)ccc1C
InChIInChI=1S/C25H19F3N2O3/c1-14-7-8-16(13-21(14)33-2)25-18-6-4-3-5-17(18)24(32)30(25)10-9-29(25)23(31)15-11-19(26)22(28)20(27)12-15/h3-8,11-13H,9-10H2,1-2H3
InChIKeyIKXVMZAMVPJCJU-UHFFFAOYSA-N
XLogP4.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9b-(3-methoxy-4-methylphenyl)-1-(3,4,5-trifluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one?
The IUPAC name of 9b-(3-methoxy-4-methylphenyl)-1-(3,4,5-trifluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one (CID 118719492) is 9b-(3-methoxy-4-methylphenyl)-1-(3,4,5-trifluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one.
What is the SMILES notation for 9b-(3-methoxy-4-methylphenyl)-1-(3,4,5-trifluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one?
The canonical SMILES for 9b-(3-methoxy-4-methylphenyl)-1-(3,4,5-trifluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one is COc1cc(C23c4ccccc4C(=O)N2CCN3C(=O)c2cc(F)c(F)c(F)c2)ccc1C.
What is the InChIKey of 9b-(3-methoxy-4-methylphenyl)-1-(3,4,5-trifluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one?
The InChIKey is IKXVMZAMVPJCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O3/c1-14-7-8-16(13-21(14)33-2)25-18-6-4-3-5-17(18)24(32)30(25)10-9-29(25)23(31)15-11-19(26)22(28)20(27)12-15/h3-8,11-13H,9-10H2,1-2H3.
What are the key properties of 9b-(3-methoxy-4-methylphenyl)-1-(3,4,5-trifluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one?
9b-(3-methoxy-4-methylphenyl)-1-(3,4,5-trifluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one has a molecular weight of 452.43 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9b-(3-methoxy-4-methylphenyl)-1-(3,4,5-trifluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one is sourced from PubChem (CID 118719492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).