9b-[4-(3-chloropropoxy)phenyl]-1-(4-fluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one

C26H22ClFN2O3 — CID 59025777

IUPAC9b-[4-(3-chloropropoxy)phenyl]-1-(4-fluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
SMILESO=C(c1ccc(F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccc(OCCCCl)cc1
InChIInChI=1S/C26H22ClFN2O3/c27-14-3-17-33-21-12-8-19(9-13-21)26-23-5-2-1-4-22(23)25(32)30(26)16-15-29(26)24(31)18-6-10-20(28)11-7-18/h1-2,4-13H,3,14-17H2
InChIKeyRPPOPTOCXZWPQJ-UHFFFAOYSA-N
MW464.92 g/mol
LogP4.65
Rot. Bonds6

About 9b-[4-(3-chloropropoxy)phenyl]-1-(4-fluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one

9b-[4-(3-chloropropoxy)phenyl]-1-(4-fluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one (PubChem CID 59025777) has the molecular formula C26H22ClFN2O3 and a molecular weight of 464.92 g/mol. Its IUPAC name is 9b-[4-(3-chloropropoxy)phenyl]-1-(4-fluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one.

Molecular Properties

Compound Name9b-[4-(3-chloropropoxy)phenyl]-1-(4-fluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
PubChem CID59025777
Molecular FormulaC26H22ClFN2O3
Molecular Weight464.92 g/mol
Exact Mass464.13
IUPAC Name9b-[4-(3-chloropropoxy)phenyl]-1-(4-fluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
SMILESO=C(c1ccc(F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccc(OCCCCl)cc1
InChIInChI=1S/C26H22ClFN2O3/c27-14-3-17-33-21-12-8-19(9-13-21)26-23-5-2-1-4-22(23)25(32)30(26)16-15-29(26)24(31)18-6-10-20(28)11-7-18/h1-2,4-13H,3,14-17H2
InChIKeyRPPOPTOCXZWPQJ-UHFFFAOYSA-N
XLogP4.65
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.92
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9b-[4-(3-chloropropoxy)phenyl]-1-(4-fluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one?
The IUPAC name of 9b-[4-(3-chloropropoxy)phenyl]-1-(4-fluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one (CID 59025777) is 9b-[4-(3-chloropropoxy)phenyl]-1-(4-fluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one.
What is the SMILES notation for 9b-[4-(3-chloropropoxy)phenyl]-1-(4-fluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one?
The canonical SMILES for 9b-[4-(3-chloropropoxy)phenyl]-1-(4-fluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one is O=C(c1ccc(F)cc1)N1CCN2C(=O)c3ccccc3C12c1ccc(OCCCCl)cc1.
What is the InChIKey of 9b-[4-(3-chloropropoxy)phenyl]-1-(4-fluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one?
The InChIKey is RPPOPTOCXZWPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN2O3/c27-14-3-17-33-21-12-8-19(9-13-21)26-23-5-2-1-4-22(23)25(32)30(26)16-15-29(26)24(31)18-6-10-20(28)11-7-18/h1-2,4-13H,3,14-17H2.
What are the key properties of 9b-[4-(3-chloropropoxy)phenyl]-1-(4-fluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one?
9b-[4-(3-chloropropoxy)phenyl]-1-(4-fluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one has a molecular weight of 464.92 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9b-[4-(3-chloropropoxy)phenyl]-1-(4-fluorobenzoyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one is sourced from PubChem (CID 59025777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).