(2S,4E)-4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

C18H20N2O6 — CID 135871118

IUPAC(2S,4E)-4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
SMILESCOc1cc(CC/N=C/C=C2/C=C(C(=O)O)N[C@H](C(=O)O)C2)ccc1O
InChIInChI=1S/C18H20N2O6/c1-26-16-10-11(2-3-15(16)21)4-6-19-7-5-12-8-13(17(22)23)20-14(9-12)18(24)25/h2-3,5,7-8,10,14,20-21H,4,6,9H2,1H3,(H,22,23)(H,24,25)/b12-5-,19-7+/t14-/m0/s1
InChIKeySBHOSQZNRDXQAX-IFRHSPJESA-N
MW360.37 g/mol
LogP1.36
Rot. Bonds7

About (2S,4E)-4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

(2S,4E)-4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid (PubChem CID 135871118) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is (2S,4E)-4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4E)-4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
PubChem CID135871118
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name(2S,4E)-4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
SMILESCOc1cc(CC/N=C/C=C2/C=C(C(=O)O)N[C@H](C(=O)O)C2)ccc1O
InChIInChI=1S/C18H20N2O6/c1-26-16-10-11(2-3-15(16)21)4-6-19-7-5-12-8-13(17(22)23)20-14(9-12)18(24)25/h2-3,5,7-8,10,14,20-21H,4,6,9H2,1H3,(H,22,23)(H,24,25)/b12-5-,19-7+/t14-/m0/s1
InChIKeySBHOSQZNRDXQAX-IFRHSPJESA-N
XLogP1.36
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S,4E)-4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethyl]-[2-(4-hydroxy-3-methoxyphenyl)ethyl]azanium
CID 163182364
(2R,4E)-4-[2-[2-(3,4-dihydroxyphenyl)ethylamino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
CID 163169780
4-[2-[(1S)-1-carboxy-3-methylsulfinylpropyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
CID 165359490
(2R)-4-[2-[(1R)-4-amino-1-carboxy-4-oxobutyl]iminoethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
CID 137222312
(4-hydroxy-3-methoxyphenyl)methyl 2-aminoacetate
CID 175589732
N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 60962824
1-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]piperidine-3-carboxylic acid
CID 84747688
(2S)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylpiperidine-2-carboxamide;hydrochloride
CID 119705002
N-[(4-hydroxy-3-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 60962823
(Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 91715816
butanedioic acid;4-(hydroxymethyl)-2-methoxyphenol
CID 174397560
CID 175936648
CID 175936648

Frequently Asked Questions

What is the IUPAC name of (2S,4E)-4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid?
The IUPAC name of (2S,4E)-4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid (CID 135871118) is (2S,4E)-4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid.
What is the SMILES notation for (2S,4E)-4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid?
The canonical SMILES for (2S,4E)-4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid is COc1cc(CC/N=C/C=C2/C=C(C(=O)O)N[C@H](C(=O)O)C2)ccc1O.
What is the InChIKey of (2S,4E)-4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid?
The InChIKey is SBHOSQZNRDXQAX-IFRHSPJESA-N. The full InChI is InChI=1S/C18H20N2O6/c1-26-16-10-11(2-3-15(16)21)4-6-19-7-5-12-8-13(17(22)23)20-14(9-12)18(24)25/h2-3,5,7-8,10,14,20-21H,4,6,9H2,1H3,(H,22,23)(H,24,25)/b12-5-,19-7+/t14-/m0/s1.
What are the key properties of (2S,4E)-4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid?
(2S,4E)-4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid has a molecular weight of 360.37 g/mol, XLogP of 1.36, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4E)-4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethylimino]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid is sourced from PubChem (CID 135871118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).