2-(4-chlorophenoxy)-1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C27H28ClNO6 — CID 5106086

IUPAC2-(4-chlorophenoxy)-1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)COc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H28ClNO6/c1-31-20-8-10-22(11-9-20)34-16-24-23-15-26(33-3)25(32-2)14-18(23)12-13-29(24)27(30)17-35-21-6-4-19(28)5-7-21/h4-11,14-15,24H,12-13,16-17H2,1-3H3
InChIKeyYHGROKSVRJNAQY-UHFFFAOYSA-N
MW497.98 g/mol
LogP4.95
Rot. Bonds9

About 2-(4-chlorophenoxy)-1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-(4-chlorophenoxy)-1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 5106086) has the molecular formula C27H28ClNO6 and a molecular weight of 497.98 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID5106086
Molecular FormulaC27H28ClNO6
Molecular Weight497.98 g/mol
Exact Mass497.16
IUPAC Name2-(4-chlorophenoxy)-1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)COc2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H28ClNO6/c1-31-20-8-10-22(11-9-20)34-16-24-23-15-26(33-3)25(32-2)14-18(23)12-13-29(24)27(30)17-35-21-6-4-19(28)5-7-21/h4-11,14-15,24H,12-13,16-17H2,1-3H3
InChIKeyYHGROKSVRJNAQY-UHFFFAOYSA-N
XLogP4.95
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-chlorophenoxy)-1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[2-[2-(4-chlorophenoxy)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 42895685
N-(4-chlorophenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 5070807
1-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone
CID 41048816
1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methoxyphenyl)ethanone
CID 4617263
3-chloro-1-[(1S)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 7096255
2-[6,7-dimethoxy-2-[2-(4-methylphenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 45435430
1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 5184794
1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-fluorophenyl)sulfanylethanone
CID 43949183
[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methylphenyl)methanone
CID 5155772
[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-2-ylmethanone
CID 41048830
3-chloro-1-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 43948859
(3,4-diethoxyphenyl)-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41048835

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 5106086) is 2-(4-chlorophenoxy)-1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)COc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is YHGROKSVRJNAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO6/c1-31-20-8-10-22(11-9-20)34-16-24-23-15-26(33-3)25(32-2)14-18(23)12-13-29(24)27(30)17-35-21-6-4-19(28)5-7-21/h4-11,14-15,24H,12-13,16-17H2,1-3H3.
What are the key properties of 2-(4-chlorophenoxy)-1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(4-chlorophenoxy)-1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 497.98 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 5106086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).