ethyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C21H23NO2 — CID 101479040

IUPACethyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=CC[C@@H]1c2ccccc2[C@@H](c2ccccc2)CN1C(=O)OCC
InChIInChI=1S/C21H23NO2/c1-3-10-20-18-14-9-8-13-17(18)19(16-11-6-5-7-12-16)15-22(20)21(23)24-4-2/h3,5-9,11-14,19-20H,1,4,10,15H2,2H3/t19-,20-/m1/s1
InChIKeyPTAFBVNKCIAEKO-WOJBJXKFSA-N
MW321.42 g/mol
LogP4.91
Rot. Bonds4

About ethyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

ethyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 101479040) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID101479040
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Nameethyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=CC[C@@H]1c2ccccc2[C@@H](c2ccccc2)CN1C(=O)OCC
InChIInChI=1S/C21H23NO2/c1-3-10-20-18-14-9-8-13-17(18)19(16-11-6-5-7-12-16)15-22(20)21(23)24-4-2/h3,5-9,11-14,19-20H,1,4,10,15H2,2H3/t19-,20-/m1/s1
InChIKeyPTAFBVNKCIAEKO-WOJBJXKFSA-N
XLogP4.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 101479040) is ethyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is C=CC[C@@H]1c2ccccc2[C@@H](c2ccccc2)CN1C(=O)OCC.
What is the InChIKey of ethyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PTAFBVNKCIAEKO-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H23NO2/c1-3-10-20-18-14-9-8-13-17(18)19(16-11-6-5-7-12-16)15-22(20)21(23)24-4-2/h3,5-9,11-14,19-20H,1,4,10,15H2,2H3/t19-,20-/m1/s1.
What are the key properties of ethyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 101479040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).