[4-[(Z)-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]-2-methoxyphenyl] acetate

C21H23NO3 — CID 74224118

IUPAC[4-[(Z)-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=C\CN2CCc3ccccc3C2)ccc1OC(C)=O
InChIInChI=1S/C21H23NO3/c1-16(23)25-20-10-9-17(14-21(20)24-2)6-5-12-22-13-11-18-7-3-4-8-19(18)15-22/h3-10,14H,11-13,15H2,1-2H3/b6-5-
InChIKeyAMKBOLPDBDISTJ-WAYWQWQTSA-N
MW337.42 g/mol
LogP3.69
Rot. Bonds5

About [4-[(Z)-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]-2-methoxyphenyl] acetate

[4-[(Z)-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]-2-methoxyphenyl] acetate (PubChem CID 74224118) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is [4-[(Z)-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]-2-methoxyphenyl] acetate
PubChem CID74224118
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name[4-[(Z)-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=C\CN2CCc3ccccc3C2)ccc1OC(C)=O
InChIInChI=1S/C21H23NO3/c1-16(23)25-20-10-9-17(14-21(20)24-2)6-5-12-22-13-11-18-7-3-4-8-19(18)15-22/h3-10,14H,11-13,15H2,1-2H3/b6-5-
InChIKeyAMKBOLPDBDISTJ-WAYWQWQTSA-N
XLogP3.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(4-benzylpiperidin-1-yl)prop-1-enyl]-2-methoxyphenyl] acetate
CID 3462379
[4-[3-(4-cyclohexylpiperazin-1-yl)prop-1-enyl]-2-methoxyphenyl] acetate
CID 4665142
[4-[(Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-1-enyl]-2-methoxyphenyl] acetate
CID 74228003
[2-methoxy-4-[3-[4-(4-nitrophenyl)piperazin-1-yl]prop-1-enyl]phenyl] acetate
CID 3773528
2-(3-phenylprop-2-enyl)-3,4-dihydro-1H-isoquinoline
CID 4021995
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone
CID 26532467
3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl acetate
CID 613644
(E)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 37496007
4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-enoic acid
CID 76940722
[4-(hydroxyiminomethyl)-2-methoxyphenyl] acetate
CID 4619738
[2-methoxy-4-[(E)-4-nitropent-1-enyl]phenyl] acetate
CID 13436227
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-enoic acid
CID 77076186

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(Z)-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]-2-methoxyphenyl] acetate (CID 74224118) is [4-[(Z)-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(Z)-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(Z)-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]-2-methoxyphenyl] acetate is COc1cc(/C=C\CN2CCc3ccccc3C2)ccc1OC(C)=O.
What is the InChIKey of [4-[(Z)-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]-2-methoxyphenyl] acetate?
The InChIKey is AMKBOLPDBDISTJ-WAYWQWQTSA-N. The full InChI is InChI=1S/C21H23NO3/c1-16(23)25-20-10-9-17(14-21(20)24-2)6-5-12-22-13-11-18-7-3-4-8-19(18)15-22/h3-10,14H,11-13,15H2,1-2H3/b6-5-.
What are the key properties of [4-[(Z)-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]-2-methoxyphenyl] acetate?
[4-[(Z)-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]-2-methoxyphenyl] acetate has a molecular weight of 337.42 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-3-(3,4-dihydro-1H-isoquinolin-2-yl)prop-1-enyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 74224118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).