2-(2-bromo-4-chlorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C20H21BrClNO4 — CID 46561528

IUPAC2-(2-bromo-4-chlorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(C)Oc1ccc(Cl)cc1Br)CC2
InChIInChI=1S/C20H21BrClNO4/c1-12(27-17-5-4-15(22)10-16(17)21)20(24)23-7-6-13-8-18(25-2)19(26-3)9-14(13)11-23/h4-5,8-10,12H,6-7,11H2,1-3H3
InChIKeyZALSYQALAQTIKI-UHFFFAOYSA-N
MW454.75 g/mol
LogP4.47
Rot. Bonds5

About 2-(2-bromo-4-chlorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

2-(2-bromo-4-chlorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 46561528) has the molecular formula C20H21BrClNO4 and a molecular weight of 454.75 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID46561528
Molecular FormulaC20H21BrClNO4
Molecular Weight454.75 g/mol
Exact Mass453.03
IUPAC Name2-(2-bromo-4-chlorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(C)Oc1ccc(Cl)cc1Br)CC2
InChIInChI=1S/C20H21BrClNO4/c1-12(27-17-5-4-15(22)10-16(17)21)20(24)23-7-6-13-8-18(25-2)19(26-3)9-14(13)11-23/h4-5,8-10,12H,6-7,11H2,1-3H3
InChIKeyZALSYQALAQTIKI-UHFFFAOYSA-N
XLogP4.47
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.75
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-bromo-4-chlorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one with MolForge

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Related Compounds

2-(2-bromo-4-chlorophenoxy)-1-(4-methylidenepiperidin-1-yl)propan-1-one
CID 56570407
(2S)-2-(4-bromo-2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 2409125
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 40746157
2-(2-bromo-4-chlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 46634903
1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one
CID 4981432
(2S)-2-(2,4-dichlorophenoxy)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 42469955
4-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzaldehyde
CID 28537211
2-(2-bromo-4-chlorophenoxy)-1-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]propan-1-one
CID 108765693
2-(2-bromo-4-chlorophenoxy)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one
CID 60550124
N-[1-(4-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 75865125
methyl 2-(2-bromo-4-chlorophenoxy)propanoate
CID 20526233
2-(2-chlorophenyl)sulfanyl-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 55525651

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of 2-(2-bromo-4-chlorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 46561528) is 2-(2-bromo-4-chlorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for 2-(2-bromo-4-chlorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for 2-(2-bromo-4-chlorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is COc1cc2c(cc1OC)CN(C(=O)C(C)Oc1ccc(Cl)cc1Br)CC2.
What is the InChIKey of 2-(2-bromo-4-chlorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is ZALSYQALAQTIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClNO4/c1-12(27-17-5-4-15(22)10-16(17)21)20(24)23-7-6-13-8-18(25-2)19(26-3)9-14(13)11-23/h4-5,8-10,12H,6-7,11H2,1-3H3.
What are the key properties of 2-(2-bromo-4-chlorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
2-(2-bromo-4-chlorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 454.75 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 46561528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).