[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate

C21H21NO4 — CID 4639417

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(C=CC(=O)OCC(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C21H21NO4/c1-25-19-8-4-5-16(13-19)9-10-21(24)26-15-20(23)22-12-11-17-6-2-3-7-18(17)14-22/h2-10,13H,11-12,14-15H2,1H3
InChIKeyPTESLQRBUBNHJW-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.84
Rot. Bonds5

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 4639417) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
PubChem CID4639417
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(C=CC(=O)OCC(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C21H21NO4/c1-25-19-8-4-5-16(13-19)9-10-21(24)26-15-20(23)22-12-11-17-6-2-3-7-18(17)14-22/h2-10,13H,11-12,14-15H2,1H3
InChIKeyPTESLQRBUBNHJW-UHFFFAOYSA-N
XLogP2.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795178
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 9288989
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2505047
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846862
[2-(dimethylamino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 5238493
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxyphenyl)-3-oxopropanamide
CID 108948151
1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylphenoxy)ethanone
CID 110726113
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721414
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7505901
[2-(2-fluorophenyl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8605041
N-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]acetamide
CID 7697869

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate (CID 4639417) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(C=CC(=O)OCC(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is PTESLQRBUBNHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-25-19-8-4-5-16(13-19)9-10-21(24)26-15-20(23)22-12-11-17-6-2-3-7-18(17)14-22/h2-10,13H,11-12,14-15H2,1H3.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 351.40 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 4639417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).