7-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-phenylmethoxyisoquinoline

C25H22ClNO — CID 174908068

IUPAC7-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-phenylmethoxyisoquinoline
SMILESCc1nc(C)c2cc(Cc3ccccc3Cl)ccc2c1OCc1ccccc1
InChIInChI=1S/C25H22ClNO/c1-17-23-15-20(14-21-10-6-7-11-24(21)26)12-13-22(23)25(18(2)27-17)28-16-19-8-4-3-5-9-19/h3-13,15H,14,16H2,1-2H3
InChIKeyCXFYMGJRENNADA-UHFFFAOYSA-N
MW387.91 g/mol
LogP6.67
Rot. Bonds5

About 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-phenylmethoxyisoquinoline

7-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-phenylmethoxyisoquinoline (PubChem CID 174908068) has the molecular formula C25H22ClNO and a molecular weight of 387.91 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-phenylmethoxyisoquinoline.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-phenylmethoxyisoquinoline
PubChem CID174908068
Molecular FormulaC25H22ClNO
Molecular Weight387.91 g/mol
Exact Mass387.14
IUPAC Name7-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-phenylmethoxyisoquinoline
SMILESCc1nc(C)c2cc(Cc3ccccc3Cl)ccc2c1OCc1ccccc1
InChIInChI=1S/C25H22ClNO/c1-17-23-15-20(14-21-10-6-7-11-24(21)26)12-13-22(23)25(18(2)27-17)28-16-19-8-4-3-5-9-19/h3-13,15H,14,16H2,1-2H3
InChIKeyCXFYMGJRENNADA-UHFFFAOYSA-N
XLogP6.67
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.91
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-[(2-chlorophenyl)methyl]-1,3-dimethylisoquinolin-4-ol
CID 174908625
7-[(2,4-difluorophenyl)methyl]-1,3-dimethyl-4-phenylmethoxyisoquinoline
CID 174908614
1-chloro-3-methyl-2-phenylmethoxybenzene
CID 71366901
6-benzyl-1-[(2-chlorophenyl)methyl]-7-phenylmethoxynaphthalen-2-ol
CID 142679099
6-chloro-3-methoxy-2-methyl-4-phenylmethoxypyridine
CID 169250017
[2-[(7-benzyl-1-chloro-4-phenylmethoxyisoquinoline-3-carbonyl)amino]phenyl]methyl acetate
CID 175383331
3-(chloromethyl)-2,5,6-trimethyl-4-phenylmethoxypyridine
CID 163701296
3-chloro-N-methyl-2-phenylmethoxyaniline
CID 144838514
3-chloro-2-methyl-5-phenylmethoxypyridine
CID 67611027
1-[2-[(3,4-dichlorophenyl)methoxy]-3-methylphenyl]-N-methylmethanamine
CID 115952133
1-chloro-5-fluoro-3-methyl-2-phenylmethoxybenzene
CID 164895451
4-bromo-1-chloro-2-[(4-phenylmethoxyphenyl)methyl]benzene
CID 66875668

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-phenylmethoxyisoquinoline?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-phenylmethoxyisoquinoline (CID 174908068) is 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-phenylmethoxyisoquinoline.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-phenylmethoxyisoquinoline?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-phenylmethoxyisoquinoline is Cc1nc(C)c2cc(Cc3ccccc3Cl)ccc2c1OCc1ccccc1.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-phenylmethoxyisoquinoline?
The InChIKey is CXFYMGJRENNADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO/c1-17-23-15-20(14-21-10-6-7-11-24(21)26)12-13-22(23)25(18(2)27-17)28-16-19-8-4-3-5-9-19/h3-13,15H,14,16H2,1-2H3.
What are the key properties of 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-phenylmethoxyisoquinoline?
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-phenylmethoxyisoquinoline has a molecular weight of 387.91 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-4-phenylmethoxyisoquinoline is sourced from PubChem (CID 174908068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).