5-(4-tert-butylphenyl)-8-chloro-2,3-dihydroimidazo[2,1-a]isoquinoline

C21H21ClN2 — CID 11724601

IUPAC5-(4-tert-butylphenyl)-8-chloro-2,3-dihydroimidazo[2,1-a]isoquinoline
SMILESCC(C)(C)c1ccc(C2=Cc3cc(Cl)ccc3C3=NCCN23)cc1
InChIInChI=1S/C21H21ClN2/c1-21(2,3)16-6-4-14(5-7-16)19-13-15-12-17(22)8-9-18(15)20-23-10-11-24(19)20/h4-9,12-13H,10-11H2,1-3H3
InChIKeySAIHPDTXXDQRSJ-UHFFFAOYSA-N
MW336.87 g/mol
LogP5.21
Rot. Bonds1

About 5-(4-tert-butylphenyl)-8-chloro-2,3-dihydroimidazo[2,1-a]isoquinoline

5-(4-tert-butylphenyl)-8-chloro-2,3-dihydroimidazo[2,1-a]isoquinoline (PubChem CID 11724601) has the molecular formula C21H21ClN2 and a molecular weight of 336.87 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-8-chloro-2,3-dihydroimidazo[2,1-a]isoquinoline.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-8-chloro-2,3-dihydroimidazo[2,1-a]isoquinoline
PubChem CID11724601
Molecular FormulaC21H21ClN2
Molecular Weight336.87 g/mol
Exact Mass336.14
IUPAC Name5-(4-tert-butylphenyl)-8-chloro-2,3-dihydroimidazo[2,1-a]isoquinoline
SMILESCC(C)(C)c1ccc(C2=Cc3cc(Cl)ccc3C3=NCCN23)cc1
InChIInChI=1S/C21H21ClN2/c1-21(2,3)16-6-4-14(5-7-16)19-13-15-12-17(22)8-9-18(15)20-23-10-11-24(19)20/h4-9,12-13H,10-11H2,1-3H3
InChIKeySAIHPDTXXDQRSJ-UHFFFAOYSA-N
XLogP5.21
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.87
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-8-chloro-2,3-dihydroimidazo[2,1-a]isoquinoline?
The IUPAC name of 5-(4-tert-butylphenyl)-8-chloro-2,3-dihydroimidazo[2,1-a]isoquinoline (CID 11724601) is 5-(4-tert-butylphenyl)-8-chloro-2,3-dihydroimidazo[2,1-a]isoquinoline.
What is the SMILES notation for 5-(4-tert-butylphenyl)-8-chloro-2,3-dihydroimidazo[2,1-a]isoquinoline?
The canonical SMILES for 5-(4-tert-butylphenyl)-8-chloro-2,3-dihydroimidazo[2,1-a]isoquinoline is CC(C)(C)c1ccc(C2=Cc3cc(Cl)ccc3C3=NCCN23)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-8-chloro-2,3-dihydroimidazo[2,1-a]isoquinoline?
The InChIKey is SAIHPDTXXDQRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2/c1-21(2,3)16-6-4-14(5-7-16)19-13-15-12-17(22)8-9-18(15)20-23-10-11-24(19)20/h4-9,12-13H,10-11H2,1-3H3.
What are the key properties of 5-(4-tert-butylphenyl)-8-chloro-2,3-dihydroimidazo[2,1-a]isoquinoline?
5-(4-tert-butylphenyl)-8-chloro-2,3-dihydroimidazo[2,1-a]isoquinoline has a molecular weight of 336.87 g/mol, XLogP of 5.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-8-chloro-2,3-dihydroimidazo[2,1-a]isoquinoline is sourced from PubChem (CID 11724601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).