2-bromo-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-4-methoxybenzaldehyde

C19H18BrNO4 — CID 7568942

IUPAC2-bromo-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-4-methoxybenzaldehyde
SMILESCOc1cc(Br)c(C=O)cc1OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H18BrNO4/c1-24-17-9-16(20)15(11-22)8-18(17)25-12-19(23)21-7-6-13-4-2-3-5-14(13)10-21/h2-5,8-9,11H,6-7,10,12H2,1H3
InChIKeyQGIIOOYWQQVMTI-UHFFFAOYSA-N
MW404.26 g/mol
LogP3.23
Rot. Bonds5

About 2-bromo-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-4-methoxybenzaldehyde

2-bromo-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-4-methoxybenzaldehyde (PubChem CID 7568942) has the molecular formula C19H18BrNO4 and a molecular weight of 404.26 g/mol. Its IUPAC name is 2-bromo-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name2-bromo-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-4-methoxybenzaldehyde
PubChem CID7568942
Molecular FormulaC19H18BrNO4
Molecular Weight404.26 g/mol
Exact Mass403.04
IUPAC Name2-bromo-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-4-methoxybenzaldehyde
SMILESCOc1cc(Br)c(C=O)cc1OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H18BrNO4/c1-24-17-9-16(20)15(11-22)8-18(17)25-12-19(23)21-7-6-13-4-2-3-5-14(13)10-21/h2-5,8-9,11H,6-7,10,12H2,1H3
InChIKeyQGIIOOYWQQVMTI-UHFFFAOYSA-N
XLogP3.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-4-methoxybenzaldehyde
CID 7568920
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone
CID 26532467
2-(4-bromo-5-formyl-2-methoxyphenoxy)-N-methylacetamide
CID 7568725
methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate
CID 7894206
methyl 3-bromo-4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate
CID 24651305
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methanehydrazonoylnaphthalen-1-yl)oxyethanone
CID 67483789
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 112797124
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-naphthalen-2-yloxyethanone
CID 24682063
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8608739
2-(4-acetyl-2-methoxyphenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 24681035
2-[(4-bromo-5-formyl-2-methoxyphenoxy)methyl]prop-2-enoic acid
CID 166429800
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone
CID 2471343

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-4-methoxybenzaldehyde?
The IUPAC name of 2-bromo-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-4-methoxybenzaldehyde (CID 7568942) is 2-bromo-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-4-methoxybenzaldehyde.
What is the SMILES notation for 2-bromo-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-4-methoxybenzaldehyde?
The canonical SMILES for 2-bromo-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-4-methoxybenzaldehyde is COc1cc(Br)c(C=O)cc1OCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-bromo-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-4-methoxybenzaldehyde?
The InChIKey is QGIIOOYWQQVMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO4/c1-24-17-9-16(20)15(11-22)8-18(17)25-12-19(23)21-7-6-13-4-2-3-5-14(13)10-21/h2-5,8-9,11H,6-7,10,12H2,1H3.
What are the key properties of 2-bromo-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-4-methoxybenzaldehyde?
2-bromo-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-4-methoxybenzaldehyde has a molecular weight of 404.26 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-4-methoxybenzaldehyde is sourced from PubChem (CID 7568942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).