4-(3-chlorophenyl)-6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]isoquinoline

C27H21Cl2N3O — CID 45375872

IUPAC4-(3-chlorophenyl)-6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]isoquinoline
SMILESCOC(c1ccc(Cl)cc1)(c1ccc2cncc(-c3cccc(Cl)c3)c2c1)c1cncn1C
InChIInChI=1S/C27H21Cl2N3O/c1-32-17-31-16-26(32)27(33-2,20-8-10-22(28)11-9-20)21-7-6-19-14-30-15-25(24(19)13-21)18-4-3-5-23(29)12-18/h3-17H,1-2H3
InChIKeyNWYPASVRRCFSSJ-UHFFFAOYSA-N
MW474.39 g/mol
LogP6.88
Rot. Bonds5

About 4-(3-chlorophenyl)-6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]isoquinoline

4-(3-chlorophenyl)-6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]isoquinoline (PubChem CID 45375872) has the molecular formula C27H21Cl2N3O and a molecular weight of 474.39 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]isoquinoline.

Molecular Properties

Compound Name4-(3-chlorophenyl)-6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]isoquinoline
PubChem CID45375872
Molecular FormulaC27H21Cl2N3O
Molecular Weight474.39 g/mol
Exact Mass473.11
IUPAC Name4-(3-chlorophenyl)-6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]isoquinoline
SMILESCOC(c1ccc(Cl)cc1)(c1ccc2cncc(-c3cccc(Cl)c3)c2c1)c1cncn1C
InChIInChI=1S/C27H21Cl2N3O/c1-32-17-31-16-26(32)27(33-2,20-8-10-22(28)11-9-20)21-7-6-19-14-30-15-25(24(19)13-21)18-4-3-5-23(29)12-18/h3-17H,1-2H3
InChIKeyNWYPASVRRCFSSJ-UHFFFAOYSA-N
XLogP6.88
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.39
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]isoquinoline?
The IUPAC name of 4-(3-chlorophenyl)-6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]isoquinoline (CID 45375872) is 4-(3-chlorophenyl)-6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]isoquinoline.
What is the SMILES notation for 4-(3-chlorophenyl)-6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]isoquinoline?
The canonical SMILES for 4-(3-chlorophenyl)-6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]isoquinoline is COC(c1ccc(Cl)cc1)(c1ccc2cncc(-c3cccc(Cl)c3)c2c1)c1cncn1C.
What is the InChIKey of 4-(3-chlorophenyl)-6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]isoquinoline?
The InChIKey is NWYPASVRRCFSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N3O/c1-32-17-31-16-26(32)27(33-2,20-8-10-22(28)11-9-20)21-7-6-19-14-30-15-25(24(19)13-21)18-4-3-5-23(29)12-18/h3-17H,1-2H3.
What are the key properties of 4-(3-chlorophenyl)-6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]isoquinoline?
4-(3-chlorophenyl)-6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]isoquinoline has a molecular weight of 474.39 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-6-[(4-chlorophenyl)-methoxy-(3-methylimidazol-4-yl)methyl]isoquinoline is sourced from PubChem (CID 45375872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).