ethyl 1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H23NO2 — CID 59536356

IUPACethyl 1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2ccccc2C1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H23NO2/c1-2-27-24(26)25-17-16-20-10-6-7-11-22(20)23(25)21-14-12-19(13-15-21)18-8-4-3-5-9-18/h3-15,23H,2,16-17H2,1H3
InChIKeyPNPNXJFDOMQKGD-UHFFFAOYSA-N
MW357.45 g/mol
LogP5.46
Rot. Bonds3

About ethyl 1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

ethyl 1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 59536356) has the molecular formula C24H23NO2 and a molecular weight of 357.45 g/mol. Its IUPAC name is ethyl 1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID59536356
Molecular FormulaC24H23NO2
Molecular Weight357.45 g/mol
Exact Mass357.17
IUPAC Nameethyl 1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1CCc2ccccc2C1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H23NO2/c1-2-27-24(26)25-17-16-20-10-6-7-11-22(20)23(25)21-14-12-19(13-15-21)18-8-4-3-5-9-18/h3-15,23H,2,16-17H2,1H3
InChIKeyPNPNXJFDOMQKGD-UHFFFAOYSA-N
XLogP5.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.45
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
prop-2-enyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67145723
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
ethyl 7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110289304
ethyl 1-(2,5-dihydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15113402
(1-methylpiperidin-4-yl)methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397402
ethyl 1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10106025
[(1S,2S)-2-aminocyclobutyl]methyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156525171
1-azabicyclo[2.2.2]octan-4-ylmethyl (1R)-1-(4-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397358
4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxybutanoic acid
CID 175245536
1-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone
CID 92818850
piperidin-4-ylmethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397415

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl 1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 59536356) is ethyl 1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)N1CCc2ccccc2C1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl 1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is PNPNXJFDOMQKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO2/c1-2-27-24(26)25-17-16-20-10-6-7-11-22(20)23(25)21-14-12-19(13-15-21)18-8-4-3-5-9-18/h3-15,23H,2,16-17H2,1H3.
What are the key properties of ethyl 1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethyl 1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 59536356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).