ethyl 1-phenyl-3-prop-2-enylisoquinoline-4-carboxylate

C21H19NO2 — CID 102482698

IUPACethyl 1-phenyl-3-prop-2-enylisoquinoline-4-carboxylate
SMILESC=CCc1nc(-c2ccccc2)c2ccccc2c1C(=O)OCC
InChIInChI=1S/C21H19NO2/c1-3-10-18-19(21(23)24-4-2)16-13-8-9-14-17(16)20(22-18)15-11-6-5-7-12-15/h3,5-9,11-14H,1,4,10H2,2H3
InChIKeyAPWAAQVWLIQVJU-UHFFFAOYSA-N
MW317.39 g/mol
LogP4.81
Rot. Bonds5

About ethyl 1-phenyl-3-prop-2-enylisoquinoline-4-carboxylate

ethyl 1-phenyl-3-prop-2-enylisoquinoline-4-carboxylate (PubChem CID 102482698) has the molecular formula C21H19NO2 and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl 1-phenyl-3-prop-2-enylisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-phenyl-3-prop-2-enylisoquinoline-4-carboxylate
PubChem CID102482698
Molecular FormulaC21H19NO2
Molecular Weight317.39 g/mol
Exact Mass317.14
IUPAC Nameethyl 1-phenyl-3-prop-2-enylisoquinoline-4-carboxylate
SMILESC=CCc1nc(-c2ccccc2)c2ccccc2c1C(=O)OCC
InChIInChI=1S/C21H19NO2/c1-3-10-18-19(21(23)24-4-2)16-13-8-9-14-17(16)20(22-18)15-11-6-5-7-12-15/h3,5-9,11-14H,1,4,10H2,2H3
InChIKeyAPWAAQVWLIQVJU-UHFFFAOYSA-N
XLogP4.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-ethyl-4-methyl-6-phenylpyridine-3,5-dicarboxylate
CID 10521182
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
5-ethoxycarbonyl-2,4-diethyl-6-phenylpyridine-3-carboxylic acid
CID 10853649
3-O-ethyl 4-O-prop-2-enyl 2-methylquinoline-3,4-dicarboxylate
CID 177389903
ethyl 4-pentyl-2-phenylquinoline-3-carboxylate
CID 45141730
ethyl 4-phenylphthalazine-1-carboxylate
CID 102221733
ethyl 3-but-3-enylisoquinoline-4-carboxylate
CID 102519874
ethyl 2-ethyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241104
CID 154709525
CID 154709525
ethyl 6-methyl-2-oxo-4-phenyl-1H-pyrimidine-5-carboxylate
CID 2763693
ethyl 2-hydroxy-4-phenylnaphthalene-1-carboxylate
CID 13200815
ethyl 4-methyl-6-phenylpyrimidine-5-carboxylate
CID 135045794

Frequently Asked Questions

What is the IUPAC name of ethyl 1-phenyl-3-prop-2-enylisoquinoline-4-carboxylate?
The IUPAC name of ethyl 1-phenyl-3-prop-2-enylisoquinoline-4-carboxylate (CID 102482698) is ethyl 1-phenyl-3-prop-2-enylisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 1-phenyl-3-prop-2-enylisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 1-phenyl-3-prop-2-enylisoquinoline-4-carboxylate is C=CCc1nc(-c2ccccc2)c2ccccc2c1C(=O)OCC.
What is the InChIKey of ethyl 1-phenyl-3-prop-2-enylisoquinoline-4-carboxylate?
The InChIKey is APWAAQVWLIQVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO2/c1-3-10-18-19(21(23)24-4-2)16-13-8-9-14-17(16)20(22-18)15-11-6-5-7-12-15/h3,5-9,11-14H,1,4,10H2,2H3.
What are the key properties of ethyl 1-phenyl-3-prop-2-enylisoquinoline-4-carboxylate?
ethyl 1-phenyl-3-prop-2-enylisoquinoline-4-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-phenyl-3-prop-2-enylisoquinoline-4-carboxylate is sourced from PubChem (CID 102482698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).