[3-[4-(4-ethylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-4-nitrophenyl]methanol

C20H22N2O3 — CID 133438790

IUPAC[3-[4-(4-ethylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-4-nitrophenyl]methanol
SMILESCCc1ccc(C2=CCN(c3cc(CO)ccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H22N2O3/c1-2-15-3-6-17(7-4-15)18-9-11-21(12-10-18)20-13-16(14-23)5-8-19(20)22(24)25/h3-9,13,23H,2,10-12,14H2,1H3
InChIKeyAEDFBWLPXUBWNJ-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.94
Rot. Bonds5

About [3-[4-(4-ethylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-4-nitrophenyl]methanol

[3-[4-(4-ethylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-4-nitrophenyl]methanol (PubChem CID 133438790) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is [3-[4-(4-ethylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-4-nitrophenyl]methanol.

Molecular Properties

Compound Name[3-[4-(4-ethylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-4-nitrophenyl]methanol
PubChem CID133438790
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name[3-[4-(4-ethylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-4-nitrophenyl]methanol
SMILESCCc1ccc(C2=CCN(c3cc(CO)ccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C20H22N2O3/c1-2-15-3-6-17(7-4-15)18-9-11-21(12-10-18)20-13-16(14-23)5-8-19(20)22(24)25/h3-9,13,23H,2,10-12,14H2,1H3
InChIKeyAEDFBWLPXUBWNJ-UHFFFAOYSA-N
XLogP3.94
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.94
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'}

Analyze [3-[4-(4-ethylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-4-nitrophenyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-ethylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-4-nitrophenyl]methanol?
The IUPAC name of [3-[4-(4-ethylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-4-nitrophenyl]methanol (CID 133438790) is [3-[4-(4-ethylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-4-nitrophenyl]methanol.
What is the SMILES notation for [3-[4-(4-ethylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-4-nitrophenyl]methanol?
The canonical SMILES for [3-[4-(4-ethylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-4-nitrophenyl]methanol is CCc1ccc(C2=CCN(c3cc(CO)ccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of [3-[4-(4-ethylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-4-nitrophenyl]methanol?
The InChIKey is AEDFBWLPXUBWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-2-15-3-6-17(7-4-15)18-9-11-21(12-10-18)20-13-16(14-23)5-8-19(20)22(24)25/h3-9,13,23H,2,10-12,14H2,1H3.
What are the key properties of [3-[4-(4-ethylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-4-nitrophenyl]methanol?
[3-[4-(4-ethylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-4-nitrophenyl]methanol has a molecular weight of 338.41 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-ethylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-4-nitrophenyl]methanol is sourced from PubChem (CID 133438790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).