2,6-dimethyl-4-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-1-propan-2-yl-4H-pyridine

C25H28N2O2 — CID 70493693

IUPAC2,6-dimethyl-4-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-1-propan-2-yl-4H-pyridine
SMILESCC1=CC(c2cccc([N+](=O)[O-])c2)C(CC=Cc2ccccc2)=C(C)N1C(C)C
InChIInChI=1S/C25H28N2O2/c1-18(2)26-19(3)16-25(22-13-9-14-23(17-22)27(28)29)24(20(26)4)15-8-12-21-10-6-5-7-11-21/h5-14,16-18,25H,15H2,1-4H3
InChIKeyNALFVXGUJNXUMA-UHFFFAOYSA-N
MW388.51 g/mol
LogP6.68
Rot. Bonds6

About 2,6-dimethyl-4-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-1-propan-2-yl-4H-pyridine

2,6-dimethyl-4-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-1-propan-2-yl-4H-pyridine (PubChem CID 70493693) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2,6-dimethyl-4-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-1-propan-2-yl-4H-pyridine.

Molecular Properties

Compound Name2,6-dimethyl-4-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-1-propan-2-yl-4H-pyridine
PubChem CID70493693
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name2,6-dimethyl-4-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-1-propan-2-yl-4H-pyridine
SMILESCC1=CC(c2cccc([N+](=O)[O-])c2)C(CC=Cc2ccccc2)=C(C)N1C(C)C
InChIInChI=1S/C25H28N2O2/c1-18(2)26-19(3)16-25(22-13-9-14-23(17-22)27(28)29)24(20(26)4)15-8-12-21-10-6-5-7-11-21/h5-14,16-18,25H,15H2,1-4H3
InChIKeyNALFVXGUJNXUMA-UHFFFAOYSA-N
XLogP6.68
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

2,6-dimethyl-4-(3-nitrophenyl)-1-(4-phenylbut-3-enyl)-4H-pyridine-3,5-dicarboxylic acid
CID 67937597
1-nitro-3-[(Z)-3-phenylprop-1-enyl]benzene
CID 56955352
4-hydroxy-1-(4-methoxyphenyl)-2-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-2H-pyrrol-5-one
CID 163208770
(4S)-1-benzyl-2,6-dimethyl-4-(3-nitrophenyl)-3-(pyrrolidin-3-ylmethyl)-4H-pyridine
CID 175231940
bis[(Z)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70431999
1-[(E)-1-bromo-4-phenylbut-3-enyl]-3-nitrobenzene
CID 11573494
1-(3,3-diphenylpropyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 69426872
(4R)-2,6-dimethyl-4-(3-nitrophenyl)-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
CID 102121500
2,6-dimethyl-4-(3-nitrophenyl)-5-(3-phenylprop-2-enylcarbamoyl)-1,4-dihydropyridine-3-carboxylic acid
CID 70155793
(E)-3-(3-nitrophenyl)prop-2-en-1-amine
CID 19966844
3-phenylprop-2-enyl 5-carbonochloridoyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 154508484
3-nitro-N,N-bis[(E)-3-phenylprop-2-enyl]aniline
CID 11624890

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-1-propan-2-yl-4H-pyridine?
The IUPAC name of 2,6-dimethyl-4-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-1-propan-2-yl-4H-pyridine (CID 70493693) is 2,6-dimethyl-4-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-1-propan-2-yl-4H-pyridine.
What is the SMILES notation for 2,6-dimethyl-4-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-1-propan-2-yl-4H-pyridine?
The canonical SMILES for 2,6-dimethyl-4-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-1-propan-2-yl-4H-pyridine is CC1=CC(c2cccc([N+](=O)[O-])c2)C(CC=Cc2ccccc2)=C(C)N1C(C)C.
What is the InChIKey of 2,6-dimethyl-4-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-1-propan-2-yl-4H-pyridine?
The InChIKey is NALFVXGUJNXUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-18(2)26-19(3)16-25(22-13-9-14-23(17-22)27(28)29)24(20(26)4)15-8-12-21-10-6-5-7-11-21/h5-14,16-18,25H,15H2,1-4H3.
What are the key properties of 2,6-dimethyl-4-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-1-propan-2-yl-4H-pyridine?
2,6-dimethyl-4-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-1-propan-2-yl-4H-pyridine has a molecular weight of 388.51 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(3-nitrophenyl)-3-(3-phenylprop-2-enyl)-1-propan-2-yl-4H-pyridine is sourced from PubChem (CID 70493693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).