3-[(5E)-5-[[2-methoxy-4-(3-methylphenoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride

C25H26Cl2N2O2 — CID 24877190

IUPAC3-[(5E)-5-[[2-methoxy-4-(3-methylphenoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride
SMILESCOc1cc(Oc2cccc(C)c2)ccc1/C=C1\CCCN=C1c1cccnc1.Cl.Cl
InChIInChI=1S/C25H24N2O2.2ClH/c1-18-6-3-9-22(14-18)29-23-11-10-19(24(16-23)28-2)15-20-7-5-13-27-25(20)21-8-4-12-26-17-21;;/h3-4,6,8-12,14-17H,5,7,13H2,1-2H3;2*1H/b20-15+;;
InChIKeyVJBDMUYACOWXCB-ZAWKPCBGSA-N
MW457.40 g/mol
LogP6.70
Rot. Bonds5

About 3-[(5E)-5-[[2-methoxy-4-(3-methylphenoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride

3-[(5E)-5-[[2-methoxy-4-(3-methylphenoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride (PubChem CID 24877190) has the molecular formula C25H26Cl2N2O2 and a molecular weight of 457.40 g/mol. Its IUPAC name is 3-[(5E)-5-[[2-methoxy-4-(3-methylphenoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride.

Molecular Properties

Compound Name3-[(5E)-5-[[2-methoxy-4-(3-methylphenoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride
PubChem CID24877190
Molecular FormulaC25H26Cl2N2O2
Molecular Weight457.40 g/mol
Exact Mass456.14
IUPAC Name3-[(5E)-5-[[2-methoxy-4-(3-methylphenoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride
SMILESCOc1cc(Oc2cccc(C)c2)ccc1/C=C1\CCCN=C1c1cccnc1.Cl.Cl
InChIInChI=1S/C25H24N2O2.2ClH/c1-18-6-3-9-22(14-18)29-23-11-10-19(24(16-23)28-2)15-20-7-5-13-27-25(20)21-8-4-12-26-17-21;;/h3-4,6,8-12,14-17H,5,7,13H2,1-2H3;2*1H/b20-15+;;
InChIKeyVJBDMUYACOWXCB-ZAWKPCBGSA-N
XLogP6.70
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.40
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-[[2-methoxy-4-(3-methylphenoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride?
The IUPAC name of 3-[(5E)-5-[[2-methoxy-4-(3-methylphenoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride (CID 24877190) is 3-[(5E)-5-[[2-methoxy-4-(3-methylphenoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride.
What is the SMILES notation for 3-[(5E)-5-[[2-methoxy-4-(3-methylphenoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride?
The canonical SMILES for 3-[(5E)-5-[[2-methoxy-4-(3-methylphenoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride is COc1cc(Oc2cccc(C)c2)ccc1/C=C1\CCCN=C1c1cccnc1.Cl.Cl.
What is the InChIKey of 3-[(5E)-5-[[2-methoxy-4-(3-methylphenoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride?
The InChIKey is VJBDMUYACOWXCB-ZAWKPCBGSA-N. The full InChI is InChI=1S/C25H24N2O2.2ClH/c1-18-6-3-9-22(14-18)29-23-11-10-19(24(16-23)28-2)15-20-7-5-13-27-25(20)21-8-4-12-26-17-21;;/h3-4,6,8-12,14-17H,5,7,13H2,1-2H3;2*1H/b20-15+;;.
What are the key properties of 3-[(5E)-5-[[2-methoxy-4-(3-methylphenoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride?
3-[(5E)-5-[[2-methoxy-4-(3-methylphenoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride has a molecular weight of 457.40 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-[[2-methoxy-4-(3-methylphenoxy)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride is sourced from PubChem (CID 24877190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).