6-(5-chloro-2-methylphenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one

C26H22ClN3O2 — CID 67809329

IUPAC6-(5-chloro-2-methylphenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one
SMILESCOc1cc(N2Cc3ccc(-c4cc(Cl)ccc4C)cc3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H22ClN3O2/c1-16-4-7-20(27)11-22(16)18-5-6-19-14-30(26(31)23(19)10-18)21-8-9-24(25(12-21)32-3)29-13-17(2)28-15-29/h4-13,15H,14H2,1-3H3
InChIKeyBAKLXIADCGYQCF-UHFFFAOYSA-N
MW443.93 g/mol
LogP5.98
Rot. Bonds4

About 6-(5-chloro-2-methylphenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one

6-(5-chloro-2-methylphenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one (PubChem CID 67809329) has the molecular formula C26H22ClN3O2 and a molecular weight of 443.93 g/mol. Its IUPAC name is 6-(5-chloro-2-methylphenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(5-chloro-2-methylphenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one
PubChem CID67809329
Molecular FormulaC26H22ClN3O2
Molecular Weight443.93 g/mol
Exact Mass443.14
IUPAC Name6-(5-chloro-2-methylphenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one
SMILESCOc1cc(N2Cc3ccc(-c4cc(Cl)ccc4C)cc3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H22ClN3O2/c1-16-4-7-20(27)11-22(16)18-5-6-19-14-30(26(31)23(19)10-18)21-8-9-24(25(12-21)32-3)29-13-17(2)28-15-29/h4-13,15H,14H2,1-3H3
InChIKeyBAKLXIADCGYQCF-UHFFFAOYSA-N
XLogP5.98
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.93
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-chlorophenyl)methyl]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one
CID 160616712
3-methoxy-4-(4-methylimidazol-1-yl)aniline;1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one
CID 161433764
7-[1-(cyclopropylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one
CID 67808210
4-(4-chlorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,3-thiazol-2-amine
CID 86624674
ethane;3-methoxy-4-(4-methylimidazol-1-yl)aniline
CID 144841192
3-[(2-fluorophenyl)methylamino]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one
CID 67701484
8-(4-chlorophenyl)-N-[8-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 67366270
3-methoxy-4-(4-methylimidazol-1-yl)benzenesulfonyl chloride
CID 59591064
3-[(2,5-dimethoxyphenyl)methylamino]-1-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrrolidin-2-one
CID 67808898
dimethyl 3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635430
6-chloro-2-phenyl-3H-isoindol-1-one
CID 156790254
trifluoro-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]boranuide
CID 140582920

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-methylphenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one?
The IUPAC name of 6-(5-chloro-2-methylphenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one (CID 67809329) is 6-(5-chloro-2-methylphenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-(5-chloro-2-methylphenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 6-(5-chloro-2-methylphenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one is COc1cc(N2Cc3ccc(-c4cc(Cl)ccc4C)cc3C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of 6-(5-chloro-2-methylphenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one?
The InChIKey is BAKLXIADCGYQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O2/c1-16-4-7-20(27)11-22(16)18-5-6-19-14-30(26(31)23(19)10-18)21-8-9-24(25(12-21)32-3)29-13-17(2)28-15-29/h4-13,15H,14H2,1-3H3.
What are the key properties of 6-(5-chloro-2-methylphenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one?
6-(5-chloro-2-methylphenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one has a molecular weight of 443.93 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-methylphenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 67809329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).