ethane;(4-nitrophenyl) 1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H24N2O4 — CID 91228845

IUPACethane;(4-nitrophenyl) 1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC.O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCc2ccccc2C1c1ccccc1
InChIInChI=1S/C22H18N2O4.C2H6/c25-22(28-19-12-10-18(11-13-19)24(26)27)23-15-14-16-6-4-5-9-20(16)21(23)17-7-2-1-3-8-17;1-2/h1-13,21H,14-15H2;1-2H3
InChIKeyKMZZLPQWBWWGSH-UHFFFAOYSA-N
MW404.47 g/mol
LogP5.77
Rot. Bonds3

About ethane;(4-nitrophenyl) 1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

ethane;(4-nitrophenyl) 1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 91228845) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is ethane;(4-nitrophenyl) 1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethane;(4-nitrophenyl) 1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID91228845
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Nameethane;(4-nitrophenyl) 1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC.O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCc2ccccc2C1c1ccccc1
InChIInChI=1S/C22H18N2O4.C2H6/c25-22(28-19-12-10-18(11-13-19)24(26)27)23-15-14-16-6-4-5-9-20(16)21(23)17-7-2-1-3-8-17;1-2/h1-13,21H,14-15H2;1-2H3
InChIKeyKMZZLPQWBWWGSH-UHFFFAOYSA-N
XLogP5.77
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
prop-2-enyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67145723
N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121225936
ethyl 1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59536356
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-nitrophenyl)ethanone
CID 55331575
(2S)-1-(4-nitrophenoxy)carbonylpyrrolidine-2-carboxylic acid
CID 67520815
1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164972542
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
ethyl 7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110289304
bis[(1S)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155555655
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11567493
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 161156024

Frequently Asked Questions

What is the IUPAC name of ethane;(4-nitrophenyl) 1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethane;(4-nitrophenyl) 1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 91228845) is ethane;(4-nitrophenyl) 1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethane;(4-nitrophenyl) 1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethane;(4-nitrophenyl) 1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC.O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCc2ccccc2C1c1ccccc1.
What is the InChIKey of ethane;(4-nitrophenyl) 1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is KMZZLPQWBWWGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4.C2H6/c25-22(28-19-12-10-18(11-13-19)24(26)27)23-15-14-16-6-4-5-9-20(16)21(23)17-7-2-1-3-8-17;1-2/h1-13,21H,14-15H2;1-2H3.
What are the key properties of ethane;(4-nitrophenyl) 1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethane;(4-nitrophenyl) 1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 404.47 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-nitrophenyl) 1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 91228845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).