1-[(4R)-2-hydroxy-6-(3-methylphenyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone

C20H20N2O4 — CID 102396329

IUPAC1-[(4R)-2-hydroxy-6-(3-methylphenyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC(=O)N1C(c2cccc(C)c2)=C[C@H](c2ccc([N+](=O)[O-])cc2)CC1O
InChIInChI=1S/C20H20N2O4/c1-13-4-3-5-16(10-13)19-11-17(12-20(24)21(19)14(2)23)15-6-8-18(9-7-15)22(25)26/h3-11,17,20,24H,12H2,1-2H3/t17-,20?/m0/s1
InChIKeyNWTRXVLIDLHXOI-DIMJTDRSSA-N
MW352.39 g/mol
LogP3.60
Rot. Bonds3

About 1-[(4R)-2-hydroxy-6-(3-methylphenyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone

1-[(4R)-2-hydroxy-6-(3-methylphenyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 102396329) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-[(4R)-2-hydroxy-6-(3-methylphenyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4R)-2-hydroxy-6-(3-methylphenyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID102396329
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name1-[(4R)-2-hydroxy-6-(3-methylphenyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC(=O)N1C(c2cccc(C)c2)=C[C@H](c2ccc([N+](=O)[O-])cc2)CC1O
InChIInChI=1S/C20H20N2O4/c1-13-4-3-5-16(10-13)19-11-17(12-20(24)21(19)14(2)23)15-6-8-18(9-7-15)22(25)26/h3-11,17,20,24H,12H2,1-2H3/t17-,20?/m0/s1
InChIKeyNWTRXVLIDLHXOI-DIMJTDRSSA-N
XLogP3.60
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-2-hydroxy-6-(3-methylphenyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[(4R)-2-hydroxy-6-(3-methylphenyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone (CID 102396329) is 1-[(4R)-2-hydroxy-6-(3-methylphenyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(4R)-2-hydroxy-6-(3-methylphenyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[(4R)-2-hydroxy-6-(3-methylphenyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone is CC(=O)N1C(c2cccc(C)c2)=C[C@H](c2ccc([N+](=O)[O-])cc2)CC1O.
What is the InChIKey of 1-[(4R)-2-hydroxy-6-(3-methylphenyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is NWTRXVLIDLHXOI-DIMJTDRSSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-13-4-3-5-16(10-13)19-11-17(12-20(24)21(19)14(2)23)15-6-8-18(9-7-15)22(25)26/h3-11,17,20,24H,12H2,1-2H3/t17-,20?/m0/s1.
What are the key properties of 1-[(4R)-2-hydroxy-6-(3-methylphenyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone?
1-[(4R)-2-hydroxy-6-(3-methylphenyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 352.39 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-2-hydroxy-6-(3-methylphenyl)-4-(4-nitrophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 102396329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).