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

C26H26ClNO5 — CID 4231127

IUPAC(3-chlorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C26H26ClNO5/c1-30-20-7-9-21(10-8-20)33-16-23-22-15-25(32-3)24(31-2)14-17(22)11-12-28(23)26(29)18-5-4-6-19(27)13-18/h4-10,13-15,23H,11-12,16H2,1-3H3
InChIKeyVYMILMYEENZHAR-UHFFFAOYSA-N
MW467.95 g/mol
LogP5.18
Rot. Bonds7

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

(3-chlorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 4231127) has the molecular formula C26H26ClNO5 and a molecular weight of 467.95 g/mol. Its IUPAC name is (3-chlorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID4231127
Molecular FormulaC26H26ClNO5
Molecular Weight467.95 g/mol
Exact Mass467.15
IUPAC Name(3-chlorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C26H26ClNO5/c1-30-20-7-9-21(10-8-20)33-16-23-22-15-25(32-3)24(31-2)14-17(22)11-12-28(23)26(29)18-5-4-6-19(27)13-18/h4-10,13-15,23H,11-12,16H2,1-3H3
InChIKeyVYMILMYEENZHAR-UHFFFAOYSA-N
XLogP5.18
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.95
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 4231127) is (3-chlorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of (3-chlorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is VYMILMYEENZHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO5/c1-30-20-7-9-21(10-8-20)33-16-23-22-15-25(32-3)24(31-2)14-17(22)11-12-28(23)26(29)18-5-4-6-19(27)13-18/h4-10,13-15,23H,11-12,16H2,1-3H3.
What are the key properties of (3-chlorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(3-chlorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 467.95 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 4231127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).