(5E)-6-chloro-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridine;methane

C18H22ClN3O — CID 143996347

IUPAC(5E)-6-chloro-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridine;methane
SMILESC.COc1cc(/C=C2\CCCN=C2Cl)ccc1-n1cnc(C)c1
InChIInChI=1S/C17H18ClN3O.CH4/c1-12-10-21(11-20-12)15-6-5-13(9-16(15)22-2)8-14-4-3-7-19-17(14)18;/h5-6,8-11H,3-4,7H2,1-2H3;1H4/b14-8+;
InChIKeyIIWVWXDRQRDILJ-XHIXCECLSA-N
MW331.85 g/mol
LogP4.64
Rot. Bonds3

About (5E)-6-chloro-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridine;methane

(5E)-6-chloro-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridine;methane (PubChem CID 143996347) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is (5E)-6-chloro-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridine;methane.

Molecular Properties

Compound Name(5E)-6-chloro-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridine;methane
PubChem CID143996347
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name(5E)-6-chloro-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridine;methane
SMILESC.COc1cc(/C=C2\CCCN=C2Cl)ccc1-n1cnc(C)c1
InChIInChI=1S/C17H18ClN3O.CH4/c1-12-10-21(11-20-12)15-6-5-13(9-16(15)22-2)8-14-4-3-7-19-17(14)18;/h5-6,8-11H,3-4,7H2,1-2H3;1H4/b14-8+;
InChIKeyIIWVWXDRQRDILJ-XHIXCECLSA-N
XLogP4.64
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 58548909
N-(4-fluorophenyl)-N'-[(5E)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]methanediamine
CID 143987862
1-N-(4-fluorophenyl)-1-N'-[(5E)-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]ethane-1,1-diamine
CID 90947744
1-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 90776615
1-[(3-chloro-4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 66961383
(4S,9E)-4-(3,5-dichlorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 58528761
(3E)-1-[(3-chloro-4-fluorophenyl)methyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170888
4-(3,5-dichlorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
CID 75147536
(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-imidazo[1,2-a]pyridine
CID 24852452
(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-3,6,7,8-tetrahydro-2H-pyrido[1,2-b][1,2,4]triazine
CID 67678724
(3E)-1-[(1R)-1-(3,5-difluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 59170659
1-[2-(3,5-difluorophenyl)propan-2-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 66960259

Frequently Asked Questions

What is the IUPAC name of (5E)-6-chloro-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridine;methane?
The IUPAC name of (5E)-6-chloro-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridine;methane (CID 143996347) is (5E)-6-chloro-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridine;methane.
What is the SMILES notation for (5E)-6-chloro-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridine;methane?
The canonical SMILES for (5E)-6-chloro-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridine;methane is C.COc1cc(/C=C2\CCCN=C2Cl)ccc1-n1cnc(C)c1.
What is the InChIKey of (5E)-6-chloro-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridine;methane?
The InChIKey is IIWVWXDRQRDILJ-XHIXCECLSA-N. The full InChI is InChI=1S/C17H18ClN3O.CH4/c1-12-10-21(11-20-12)15-6-5-13(9-16(15)22-2)8-14-4-3-7-19-17(14)18;/h5-6,8-11H,3-4,7H2,1-2H3;1H4/b14-8+;.
What are the key properties of (5E)-6-chloro-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridine;methane?
(5E)-6-chloro-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridine;methane has a molecular weight of 331.85 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-6-chloro-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4-dihydro-2H-pyridine;methane is sourced from PubChem (CID 143996347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).