4-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzaldehyde

C20H21NO4 — CID 28537211

IUPAC4-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1O[C@@H](C)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H21NO4/c1-14(25-18-8-7-15(13-22)11-19(18)24-2)20(23)21-10-9-16-5-3-4-6-17(16)12-21/h3-8,11,13-14H,9-10,12H2,1-2H3/t14-/m0/s1
InChIKeyZNRGUKXLIMDWSF-AWEZNQCLSA-N
MW339.39 g/mol
LogP2.86
Rot. Bonds5

About 4-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzaldehyde

4-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzaldehyde (PubChem CID 28537211) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 4-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzaldehyde
PubChem CID28537211
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name4-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1O[C@@H](C)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H21NO4/c1-14(25-18-8-7-15(13-22)11-19(18)24-2)20(23)21-10-9-16-5-3-4-6-17(16)12-21/h3-8,11,13-14H,9-10,12H2,1-2H3/t14-/m0/s1
InChIKeyZNRGUKXLIMDWSF-AWEZNQCLSA-N
XLogP2.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzaldehyde with MolForge

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Related Compounds

(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 40746157
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7766907
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605244
(2S)-2-(4-bromo-2-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 2409125
2-(3-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 4196050
2-(2-bromo-4-chlorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 46561528
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone
CID 26532467
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate
CID 46543149
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667253
2-(4-formyl-2-methoxyphenoxy)-N-methylpropanamide
CID 43085549
2-amino-1-(1,3-dihydroisoindol-2-yl)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
CID 23646033
2-(4-formyl-2-methoxyphenoxy)-N-propan-2-ylpropanamide
CID 43084736

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzaldehyde?
The IUPAC name of 4-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzaldehyde (CID 28537211) is 4-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzaldehyde?
The canonical SMILES for 4-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzaldehyde is COc1cc(C=O)ccc1O[C@@H](C)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 4-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzaldehyde?
The InChIKey is ZNRGUKXLIMDWSF-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21NO4/c1-14(25-18-8-7-15(13-22)11-19(18)24-2)20(23)21-10-9-16-5-3-4-6-17(16)12-21/h3-8,11,13-14H,9-10,12H2,1-2H3/t14-/m0/s1.
What are the key properties of 4-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzaldehyde?
4-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzaldehyde has a molecular weight of 339.39 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzaldehyde is sourced from PubChem (CID 28537211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).