[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'}

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Related Compounds

1-[2,4-bis(methylsulfonyl)phenyl]-4-(4-ethylphenyl)-3,6-dihydro-2H-pyridine
CID 133444352
2,2,2-trifluoro-1-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]ethanol
CID 133438430
[3-(4-ethenylpiperidin-1-yl)-4-nitrophenyl]methanol
CID 133437724
[3-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-4-nitrophenyl]methanol
CID 133438012
[3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-4-nitrophenyl]methanol
CID 133437927
[3-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]-4-nitrophenyl]methanol
CID 133438806
[3-[4-(N-methylanilino)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437687
[4-[5-(hydroxymethyl)-2-nitrophenyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 75517498
[3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]-4-nitrophenyl]methanol
CID 84597821
methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate
CID 133438070
(4-chlorophenyl)-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]methanol
CID 133437706
[3-[2-(methoxymethyl)morpholin-4-yl]-4-nitrophenyl]methanol
CID 133437883

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).