4-(4-chlorophenyl)-2-ethyl-1-(4-methoxyphenyl)-5-methyl-3-nitro-3,4-dihydro-2H-pyridine

C21H23ClN2O3 — CID 102444773

IUPAC4-(4-chlorophenyl)-2-ethyl-1-(4-methoxyphenyl)-5-methyl-3-nitro-3,4-dihydro-2H-pyridine
SMILESCCC1C([N+](=O)[O-])C(c2ccc(Cl)cc2)C(C)=CN1c1ccc(OC)cc1
InChIInChI=1S/C21H23ClN2O3/c1-4-19-21(24(25)26)20(15-5-7-16(22)8-6-15)14(2)13-23(19)17-9-11-18(27-3)12-10-17/h5-13,19-21H,4H2,1-3H3
InChIKeyDMAMXRJSKGLZOE-UHFFFAOYSA-N
MW386.88 g/mol
LogP5.28
Rot. Bonds5

About 4-(4-chlorophenyl)-2-ethyl-1-(4-methoxyphenyl)-5-methyl-3-nitro-3,4-dihydro-2H-pyridine

4-(4-chlorophenyl)-2-ethyl-1-(4-methoxyphenyl)-5-methyl-3-nitro-3,4-dihydro-2H-pyridine (PubChem CID 102444773) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-ethyl-1-(4-methoxyphenyl)-5-methyl-3-nitro-3,4-dihydro-2H-pyridine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-ethyl-1-(4-methoxyphenyl)-5-methyl-3-nitro-3,4-dihydro-2H-pyridine
PubChem CID102444773
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name4-(4-chlorophenyl)-2-ethyl-1-(4-methoxyphenyl)-5-methyl-3-nitro-3,4-dihydro-2H-pyridine
SMILESCCC1C([N+](=O)[O-])C(c2ccc(Cl)cc2)C(C)=CN1c1ccc(OC)cc1
InChIInChI=1S/C21H23ClN2O3/c1-4-19-21(24(25)26)20(15-5-7-16(22)8-6-15)14(2)13-23(19)17-9-11-18(27-3)12-10-17/h5-13,19-21H,4H2,1-3H3
InChIKeyDMAMXRJSKGLZOE-UHFFFAOYSA-N
XLogP5.28
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.88
LogP ≤ 55.28
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

5-heptyl-1-(4-methoxyphenyl)-3-nitro-2-octyl-4-phenyl-3,4-dihydro-2H-pyridine
CID 102444776
(1R,2S,3R,4R,5R)-5-ethyl-3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol
CID 101456272
(2S,3S)-2,3-diethyl-1-(4-methoxyphenyl)aziridine
CID 156901039
(3S,4R,5S)-5-(4-methoxyphenyl)-4-nitrothiolan-3-ol
CID 71712627
1-methoxy-4-[(1S,2S,3S)-2-nitro-3-(trifluoromethyl)cyclopropyl]benzene
CID 177399806
ethyl (6S)-3-(4-chlorophenyl)-6-[4-(4-methoxyphenoxy)-3-nitrophenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2537865
ethyl 3-(4-chlorophenyl)-6-[4-(4-methoxyphenoxy)-3-nitrophenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4832548
ethyl (2R,3R)-3-(4-methoxyphenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate
CID 53259142
(4S)-4-(4-chlorophenyl)-3,3-difluoro-1-(4-methoxyphenyl)azetidin-2-one
CID 828811
3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol
CID 86240008
ethyl (4S,5S,6R)-4-(4-methoxyphenyl)-5-nitro-6-phenylcyclohexene-1-carboxylate
CID 166440093
ethyl (4S,5S,6S)-4-(4-methoxyphenyl)-5-nitro-6-phenylcyclohexene-1-carboxylate
CID 166439920

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-ethyl-1-(4-methoxyphenyl)-5-methyl-3-nitro-3,4-dihydro-2H-pyridine?
The IUPAC name of 4-(4-chlorophenyl)-2-ethyl-1-(4-methoxyphenyl)-5-methyl-3-nitro-3,4-dihydro-2H-pyridine (CID 102444773) is 4-(4-chlorophenyl)-2-ethyl-1-(4-methoxyphenyl)-5-methyl-3-nitro-3,4-dihydro-2H-pyridine.
What is the SMILES notation for 4-(4-chlorophenyl)-2-ethyl-1-(4-methoxyphenyl)-5-methyl-3-nitro-3,4-dihydro-2H-pyridine?
The canonical SMILES for 4-(4-chlorophenyl)-2-ethyl-1-(4-methoxyphenyl)-5-methyl-3-nitro-3,4-dihydro-2H-pyridine is CCC1C([N+](=O)[O-])C(c2ccc(Cl)cc2)C(C)=CN1c1ccc(OC)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-ethyl-1-(4-methoxyphenyl)-5-methyl-3-nitro-3,4-dihydro-2H-pyridine?
The InChIKey is DMAMXRJSKGLZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-4-19-21(24(25)26)20(15-5-7-16(22)8-6-15)14(2)13-23(19)17-9-11-18(27-3)12-10-17/h5-13,19-21H,4H2,1-3H3.
What are the key properties of 4-(4-chlorophenyl)-2-ethyl-1-(4-methoxyphenyl)-5-methyl-3-nitro-3,4-dihydro-2H-pyridine?
4-(4-chlorophenyl)-2-ethyl-1-(4-methoxyphenyl)-5-methyl-3-nitro-3,4-dihydro-2H-pyridine has a molecular weight of 386.88 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-ethyl-1-(4-methoxyphenyl)-5-methyl-3-nitro-3,4-dihydro-2H-pyridine is sourced from PubChem (CID 102444773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).