1-(2-benzyl-1,3-dioxole-4-carbonyl)-9b-(4-chlorophenyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one

C27H21ClN2O4 — CID 66964132

IUPAC1-(2-benzyl-1,3-dioxole-4-carbonyl)-9b-(4-chlorophenyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
SMILESO=C(C1=COC(Cc2ccccc2)O1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
InChIInChI=1S/C27H21ClN2O4/c28-20-12-10-19(11-13-20)27-22-9-5-4-8-21(22)25(31)29(27)14-15-30(27)26(32)23-17-33-24(34-23)16-18-6-2-1-3-7-18/h1-13,17,24H,14-16H2
InChIKeyKMUCUNKYPXKABV-UHFFFAOYSA-N
MW472.93 g/mol
LogP4.30
Rot. Bonds4

About 1-(2-benzyl-1,3-dioxole-4-carbonyl)-9b-(4-chlorophenyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one

1-(2-benzyl-1,3-dioxole-4-carbonyl)-9b-(4-chlorophenyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one (PubChem CID 66964132) has the molecular formula C27H21ClN2O4 and a molecular weight of 472.93 g/mol. Its IUPAC name is 1-(2-benzyl-1,3-dioxole-4-carbonyl)-9b-(4-chlorophenyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one.

Molecular Properties

Compound Name1-(2-benzyl-1,3-dioxole-4-carbonyl)-9b-(4-chlorophenyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
PubChem CID66964132
Molecular FormulaC27H21ClN2O4
Molecular Weight472.93 g/mol
Exact Mass472.12
IUPAC Name1-(2-benzyl-1,3-dioxole-4-carbonyl)-9b-(4-chlorophenyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one
SMILESO=C(C1=COC(Cc2ccccc2)O1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
InChIInChI=1S/C27H21ClN2O4/c28-20-12-10-19(11-13-20)27-22-9-5-4-8-21(22)25(31)29(27)14-15-30(27)26(32)23-17-33-24(34-23)16-18-6-2-1-3-7-18/h1-13,17,24H,14-16H2
InChIKeyKMUCUNKYPXKABV-UHFFFAOYSA-N
XLogP4.30
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzyl-1,3-dioxole-4-carbonyl)-9b-(4-chlorophenyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one?
The IUPAC name of 1-(2-benzyl-1,3-dioxole-4-carbonyl)-9b-(4-chlorophenyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one (CID 66964132) is 1-(2-benzyl-1,3-dioxole-4-carbonyl)-9b-(4-chlorophenyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one.
What is the SMILES notation for 1-(2-benzyl-1,3-dioxole-4-carbonyl)-9b-(4-chlorophenyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one?
The canonical SMILES for 1-(2-benzyl-1,3-dioxole-4-carbonyl)-9b-(4-chlorophenyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one is O=C(C1=COC(Cc2ccccc2)O1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1.
What is the InChIKey of 1-(2-benzyl-1,3-dioxole-4-carbonyl)-9b-(4-chlorophenyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one?
The InChIKey is KMUCUNKYPXKABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O4/c28-20-12-10-19(11-13-20)27-22-9-5-4-8-21(22)25(31)29(27)14-15-30(27)26(32)23-17-33-24(34-23)16-18-6-2-1-3-7-18/h1-13,17,24H,14-16H2.
What are the key properties of 1-(2-benzyl-1,3-dioxole-4-carbonyl)-9b-(4-chlorophenyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one?
1-(2-benzyl-1,3-dioxole-4-carbonyl)-9b-(4-chlorophenyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one has a molecular weight of 472.93 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzyl-1,3-dioxole-4-carbonyl)-9b-(4-chlorophenyl)-2,3-dihydroimidazo[2,1-a]isoindol-5-one is sourced from PubChem (CID 66964132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).