1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-6,7-dimethoxy-5-phenylmethoxy-3,4-dihydroisoquinoline

C32H30BrNO4 — CID 14240802

IUPAC1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-6,7-dimethoxy-5-phenylmethoxy-3,4-dihydroisoquinoline
SMILESCOc1cc2c(c(OCc3ccccc3)c1OC)CCN=C2Cc1cc(OCc2ccccc2)ccc1Br
InChIInChI=1S/C32H30BrNO4/c1-35-30-19-27-26(31(32(30)36-2)38-21-23-11-7-4-8-12-23)15-16-34-29(27)18-24-17-25(13-14-28(24)33)37-20-22-9-5-3-6-10-22/h3-14,17,19H,15-16,18,20-21H2,1-2H3
InChIKeyYFDDQLABXNYOML-UHFFFAOYSA-N
MW572.50 g/mol
LogP7.21
Rot. Bonds10

About 1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-6,7-dimethoxy-5-phenylmethoxy-3,4-dihydroisoquinoline

1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-6,7-dimethoxy-5-phenylmethoxy-3,4-dihydroisoquinoline (PubChem CID 14240802) has the molecular formula C32H30BrNO4 and a molecular weight of 572.50 g/mol. Its IUPAC name is 1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-6,7-dimethoxy-5-phenylmethoxy-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-6,7-dimethoxy-5-phenylmethoxy-3,4-dihydroisoquinoline
PubChem CID14240802
Molecular FormulaC32H30BrNO4
Molecular Weight572.50 g/mol
Exact Mass571.14
IUPAC Name1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-6,7-dimethoxy-5-phenylmethoxy-3,4-dihydroisoquinoline
SMILESCOc1cc2c(c(OCc3ccccc3)c1OC)CCN=C2Cc1cc(OCc2ccccc2)ccc1Br
InChIInChI=1S/C32H30BrNO4/c1-35-30-19-27-26(31(32(30)36-2)38-21-23-11-7-4-8-12-23)15-16-34-29(27)18-24-17-25(13-14-28(24)33)37-20-22-9-5-3-6-10-22/h3-14,17,19H,15-16,18,20-21H2,1-2H3
InChIKeyYFDDQLABXNYOML-UHFFFAOYSA-N
XLogP7.21
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.50
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-6,7-dimethoxy-5-phenylmethoxy-3,4-dihydroisoquinoline with MolForge

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Related Compounds

1-ethyl-5-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline
CID 122650537
5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
1-bromo-4-phenylmethoxy-2-propylbenzene
CID 58754092
(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methanamine
CID 43622225
7-methoxy-1-phenyl-6-phenylmethoxy-3,4-dihydroisoquinoline
CID 11110673
2-bromo-5-methoxy-1-phenylmethoxynaphthalene
CID 10904008
(3,5-dimethoxy-4-phenylmethoxyphenoxy)boronic acid
CID 22933086
2-bromo-1,3-dimethoxy-5-phenylmethoxybenzene
CID 11186357
2-[4-[(4-bromo-3-methoxyphenoxy)methyl]phenyl]acetic acid
CID 20986298
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 17290255
methyl 2-bromo-4,5-dimethoxy-3-phenylmethoxybenzoate
CID 164681646
2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-4,5-dihydro-1H-imidazole
CID 110537997

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-6,7-dimethoxy-5-phenylmethoxy-3,4-dihydroisoquinoline?
The IUPAC name of 1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-6,7-dimethoxy-5-phenylmethoxy-3,4-dihydroisoquinoline (CID 14240802) is 1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-6,7-dimethoxy-5-phenylmethoxy-3,4-dihydroisoquinoline.
What is the SMILES notation for 1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-6,7-dimethoxy-5-phenylmethoxy-3,4-dihydroisoquinoline?
The canonical SMILES for 1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-6,7-dimethoxy-5-phenylmethoxy-3,4-dihydroisoquinoline is COc1cc2c(c(OCc3ccccc3)c1OC)CCN=C2Cc1cc(OCc2ccccc2)ccc1Br.
What is the InChIKey of 1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-6,7-dimethoxy-5-phenylmethoxy-3,4-dihydroisoquinoline?
The InChIKey is YFDDQLABXNYOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BrNO4/c1-35-30-19-27-26(31(32(30)36-2)38-21-23-11-7-4-8-12-23)15-16-34-29(27)18-24-17-25(13-14-28(24)33)37-20-22-9-5-3-6-10-22/h3-14,17,19H,15-16,18,20-21H2,1-2H3.
What are the key properties of 1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-6,7-dimethoxy-5-phenylmethoxy-3,4-dihydroisoquinoline?
1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-6,7-dimethoxy-5-phenylmethoxy-3,4-dihydroisoquinoline has a molecular weight of 572.50 g/mol, XLogP of 7.21, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-phenylmethoxyphenyl)methyl]-6,7-dimethoxy-5-phenylmethoxy-3,4-dihydroisoquinoline is sourced from PubChem (CID 14240802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).