[3-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C23H19Cl2NO2 — CID 8815270

IUPAC[3-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cccc(OCc2ccc(Cl)c(Cl)c2)c1)N1CCc2ccccc2C1
InChIInChI=1S/C23H19Cl2NO2/c24-21-9-8-16(12-22(21)25)15-28-20-7-3-6-18(13-20)23(27)26-11-10-17-4-1-2-5-19(17)14-26/h1-9,12-13H,10-11,14-15H2
InChIKeyZCNNVLZAGCIBFK-UHFFFAOYSA-N
MW412.32 g/mol
LogP5.77
Rot. Bonds4

About [3-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[3-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 8815270) has the molecular formula C23H19Cl2NO2 and a molecular weight of 412.32 g/mol. Its IUPAC name is [3-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[3-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID8815270
Molecular FormulaC23H19Cl2NO2
Molecular Weight412.32 g/mol
Exact Mass411.08
IUPAC Name[3-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cccc(OCc2ccc(Cl)c(Cl)c2)c1)N1CCc2ccccc2C1
InChIInChI=1S/C23H19Cl2NO2/c24-21-9-8-16(12-22(21)25)15-28-20-7-3-6-18(13-20)23(27)26-11-10-17-4-1-2-5-19(17)14-26/h1-9,12-13H,10-11,14-15H2
InChIKeyZCNNVLZAGCIBFK-UHFFFAOYSA-N
XLogP5.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.32
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [3-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

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Related Compounds

[4-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanethione
CID 126212441
[3-[(3,4-dichlorophenyl)methoxy]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 8815161
[3-[(3,4-dichlorophenyl)methoxy]phenyl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 8815293
3,4-dihydro-1H-isoquinolin-2-yl-(3-pyrimidin-2-yloxyphenyl)methanone
CID 162661158
2-(3,4-dichlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2440562
3-[(3,4-dichlorophenyl)methoxy]benzohydrazide
CID 91682824
3-[(3,4-dichlorophenyl)methoxy]-N-ethylbenzamide
CID 8814822
3,4-dichloro-N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzenesulfonamide
CID 3949751
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7725005
(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(3-pyridin-2-yloxyphenyl)methanone
CID 90596810
5-[(4-chlorophenyl)methoxy]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyran-4-one
CID 42227041
2,3-dihydroindol-1-yl-(3-phenylmethoxyphenyl)methanone
CID 8778658

Frequently Asked Questions

What is the IUPAC name of [3-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [3-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 8815270) is [3-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [3-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [3-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1cccc(OCc2ccc(Cl)c(Cl)c2)c1)N1CCc2ccccc2C1.
What is the InChIKey of [3-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is ZCNNVLZAGCIBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2NO2/c24-21-9-8-16(12-22(21)25)15-28-20-7-3-6-18(13-20)23(27)26-11-10-17-4-1-2-5-19(17)14-26/h1-9,12-13H,10-11,14-15H2.
What are the key properties of [3-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[3-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 412.32 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,4-dichlorophenyl)methoxy]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 8815270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).