1-[(E)-2-bromoethenyl]-4-methoxybenzene;[1-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol

C29H32BrNO3 — CID 158526097

IUPAC1-[(E)-2-bromoethenyl]-4-methoxybenzene;[1-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol
SMILESCOc1ccc(/C=C/Br)cc1.COc1ccc(/C=C/C2NCCc3cc(C)c(CO)cc32)cc1
InChIInChI=1S/C20H23NO2.C9H9BrO/c1-14-11-16-9-10-21-20(19(16)12-17(14)13-22)8-5-15-3-6-18(23-2)7-4-15;1-11-9-4-2-8(3-5-9)6-7-10/h3-8,11-12,20-22H,9-10,13H2,1-2H3;2-7H,1H3/b8-5+;7-6+
InChIKeyHMULPZKVYPMQQU-OHGIZUQISA-N
MW522.48 g/mol
LogP6.46
Rot. Bonds6

About 1-[(E)-2-bromoethenyl]-4-methoxybenzene;[1-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol

1-[(E)-2-bromoethenyl]-4-methoxybenzene;[1-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol (PubChem CID 158526097) has the molecular formula C29H32BrNO3 and a molecular weight of 522.48 g/mol. Its IUPAC name is 1-[(E)-2-bromoethenyl]-4-methoxybenzene;[1-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol.

Molecular Properties

Compound Name1-[(E)-2-bromoethenyl]-4-methoxybenzene;[1-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol
PubChem CID158526097
Molecular FormulaC29H32BrNO3
Molecular Weight522.48 g/mol
Exact Mass521.16
IUPAC Name1-[(E)-2-bromoethenyl]-4-methoxybenzene;[1-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol
SMILESCOc1ccc(/C=C/Br)cc1.COc1ccc(/C=C/C2NCCc3cc(C)c(CO)cc32)cc1
InChIInChI=1S/C20H23NO2.C9H9BrO/c1-14-11-16-9-10-21-20(19(16)12-17(14)13-22)8-5-15-3-6-18(23-2)7-4-15;1-11-9-4-2-8(3-5-9)6-7-10/h3-8,11-12,20-22H,9-10,13H2,1-2H3;2-7H,1H3/b8-5+;7-6+
InChIKeyHMULPZKVYPMQQU-OHGIZUQISA-N
XLogP6.46
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.48
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(E)-2-bromoethenyl]-4-methoxybenzene;[1-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol with MolForge

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Related Compounds

6-[(E)-2-bromoethenyl]-7-methyl-2,3-dihydro-1,4-benzodioxine;[6-methyl-1-[(E)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol
CID 157291732
[7-(hydroxymethyl)-1-[(E)-2-(4-methoxy-2,5-dimethylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-6-yl]methanol
CID 121405998
1-[2-(4-chlorophenyl)ethenyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 154109163
1-[(Z)-2-bromoethenyl]-4-methoxybenzene
CID 6166616
ethyl 7-(hydroxymethyl)-6-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 121405997
1-[(E)-2-(4-chlorophenyl)ethenyl]-6,7-dipropoxy-1,2,3,4-tetrahydroisoquinoline
CID 22158168
1-[(3,5-dimethylphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 106777888
7-methoxy-1-[(E)-2-(2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395745
1-[(E)-2-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethenyl]-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 121395825
ethane;7-methoxy-6-phenylmethoxy-1-[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-1,2,3,4-tetrahydroisoquinoline
CID 145106983
(1R)-2-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-1-(4-methoxyphenyl)ethanol
CID 10617348
ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 145107004

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-bromoethenyl]-4-methoxybenzene;[1-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol?
The IUPAC name of 1-[(E)-2-bromoethenyl]-4-methoxybenzene;[1-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol (CID 158526097) is 1-[(E)-2-bromoethenyl]-4-methoxybenzene;[1-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol.
What is the SMILES notation for 1-[(E)-2-bromoethenyl]-4-methoxybenzene;[1-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol?
The canonical SMILES for 1-[(E)-2-bromoethenyl]-4-methoxybenzene;[1-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol is COc1ccc(/C=C/Br)cc1.COc1ccc(/C=C/C2NCCc3cc(C)c(CO)cc32)cc1.
What is the InChIKey of 1-[(E)-2-bromoethenyl]-4-methoxybenzene;[1-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol?
The InChIKey is HMULPZKVYPMQQU-OHGIZUQISA-N. The full InChI is InChI=1S/C20H23NO2.C9H9BrO/c1-14-11-16-9-10-21-20(19(16)12-17(14)13-22)8-5-15-3-6-18(23-2)7-4-15;1-11-9-4-2-8(3-5-9)6-7-10/h3-8,11-12,20-22H,9-10,13H2,1-2H3;2-7H,1H3/b8-5+;7-6+.
What are the key properties of 1-[(E)-2-bromoethenyl]-4-methoxybenzene;[1-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol?
1-[(E)-2-bromoethenyl]-4-methoxybenzene;[1-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol has a molecular weight of 522.48 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-bromoethenyl]-4-methoxybenzene;[1-[(E)-2-(4-methoxyphenyl)ethenyl]-6-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol is sourced from PubChem (CID 158526097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).