(3-chlorophenyl)-[6-methoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C25H24ClNO4 — CID 46843347

IUPAC(3-chlorophenyl)-[6-methoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1ccc(OCC2c3ccc(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H24ClNO4/c1-29-20-6-8-21(9-7-20)31-16-24-23-11-10-22(30-2)15-17(23)12-13-27(24)25(28)18-4-3-5-19(26)14-18/h3-11,14-15,24H,12-13,16H2,1-2H3
InChIKeyWXYIEYRLRWZLSM-UHFFFAOYSA-N
MW437.92 g/mol
LogP5.18
Rot. Bonds6

About (3-chlorophenyl)-[6-methoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(3-chlorophenyl)-[6-methoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 46843347) has the molecular formula C25H24ClNO4 and a molecular weight of 437.92 g/mol. Its IUPAC name is (3-chlorophenyl)-[6-methoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[6-methoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID46843347
Molecular FormulaC25H24ClNO4
Molecular Weight437.92 g/mol
Exact Mass437.14
IUPAC Name(3-chlorophenyl)-[6-methoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1ccc(OCC2c3ccc(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H24ClNO4/c1-29-20-6-8-21(9-7-20)31-16-24-23-11-10-22(30-2)15-17(23)12-13-27(24)25(28)18-4-3-5-19(26)14-18/h3-11,14-15,24H,12-13,16H2,1-2H3
InChIKeyWXYIEYRLRWZLSM-UHFFFAOYSA-N
XLogP5.18
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.92
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[6-methoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[6-methoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 46843347) is (3-chlorophenyl)-[6-methoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[6-methoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[6-methoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1ccc(OCC2c3ccc(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of (3-chlorophenyl)-[6-methoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is WXYIEYRLRWZLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO4/c1-29-20-6-8-21(9-7-20)31-16-24-23-11-10-22(30-2)15-17(23)12-13-27(24)25(28)18-4-3-5-19(26)14-18/h3-11,14-15,24H,12-13,16H2,1-2H3.
What are the key properties of (3-chlorophenyl)-[6-methoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(3-chlorophenyl)-[6-methoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 437.92 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[6-methoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 46843347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).