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

C27H28ClNO4 — CID 91668211

IUPAC(3-chlorophenyl)-[(1R)-1-[(4-methoxyphenoxy)methyl]-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1ccc(OC[C@H]2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C27H28ClNO4/c1-18(2)33-24-11-12-25-19(16-24)13-14-29(27(30)20-5-4-6-21(28)15-20)26(25)17-32-23-9-7-22(31-3)8-10-23/h4-12,15-16,18,26H,13-14,17H2,1-3H3/t26-/m0/s1
InChIKeyJLDCFMMLFCEFCP-SANMLTNESA-N
MW465.98 g/mol
LogP5.95
Rot. Bonds7

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

(3-chlorophenyl)-[(1R)-1-[(4-methoxyphenoxy)methyl]-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 91668211) has the molecular formula C27H28ClNO4 and a molecular weight of 465.98 g/mol. Its IUPAC name is (3-chlorophenyl)-[(1R)-1-[(4-methoxyphenoxy)methyl]-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[(1R)-1-[(4-methoxyphenoxy)methyl]-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID91668211
Molecular FormulaC27H28ClNO4
Molecular Weight465.98 g/mol
Exact Mass465.17
IUPAC Name(3-chlorophenyl)-[(1R)-1-[(4-methoxyphenoxy)methyl]-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1ccc(OC[C@H]2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C27H28ClNO4/c1-18(2)33-24-11-12-25-19(16-24)13-14-29(27(30)20-5-4-6-21(28)15-20)26(25)17-32-23-9-7-22(31-3)8-10-23/h4-12,15-16,18,26H,13-14,17H2,1-3H3/t26-/m0/s1
InChIKeyJLDCFMMLFCEFCP-SANMLTNESA-N
XLogP5.95
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.98
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[(1R)-1-[(4-methoxyphenoxy)methyl]-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[(1R)-1-[(4-methoxyphenoxy)methyl]-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 91668211) is (3-chlorophenyl)-[(1R)-1-[(4-methoxyphenoxy)methyl]-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[(1R)-1-[(4-methoxyphenoxy)methyl]-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[(1R)-1-[(4-methoxyphenoxy)methyl]-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1ccc(OC[C@H]2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of (3-chlorophenyl)-[(1R)-1-[(4-methoxyphenoxy)methyl]-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is JLDCFMMLFCEFCP-SANMLTNESA-N. The full InChI is InChI=1S/C27H28ClNO4/c1-18(2)33-24-11-12-25-19(16-24)13-14-29(27(30)20-5-4-6-21(28)15-20)26(25)17-32-23-9-7-22(31-3)8-10-23/h4-12,15-16,18,26H,13-14,17H2,1-3H3/t26-/m0/s1.
What are the key properties of (3-chlorophenyl)-[(1R)-1-[(4-methoxyphenoxy)methyl]-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(3-chlorophenyl)-[(1R)-1-[(4-methoxyphenoxy)methyl]-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 465.98 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[(1R)-1-[(4-methoxyphenoxy)methyl]-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 91668211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).