(2Z)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one

C25H29NO3 — CID 110533030

IUPAC(2Z)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCCOc1cc(/C=C2/C(=O)C3CCN2CC3)ccc1OCc1cc(C)ccc1C
InChIInChI=1S/C25H29NO3/c1-4-28-24-15-19(14-22-25(27)20-9-11-26(22)12-10-20)7-8-23(24)29-16-21-13-17(2)5-6-18(21)3/h5-8,13-15,20H,4,9-12,16H2,1-3H3/b22-14-
InChIKeyFLFLLVDXXBABTN-HMAPJEAMSA-N
MW391.51 g/mol
LogP4.92
Rot. Bonds6

About (2Z)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one

(2Z)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 110533030) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is (2Z)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(2Z)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID110533030
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name(2Z)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCCOc1cc(/C=C2/C(=O)C3CCN2CC3)ccc1OCc1cc(C)ccc1C
InChIInChI=1S/C25H29NO3/c1-4-28-24-15-19(14-22-25(27)20-9-11-26(22)12-10-20)7-8-23(24)29-16-21-13-17(2)5-6-18(21)3/h5-8,13-15,20H,4,9-12,16H2,1-3H3/b22-14-
InChIKeyFLFLLVDXXBABTN-HMAPJEAMSA-N
XLogP4.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110537880
(2Z)-2-[(4-ethoxy-3-nitrophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110538486
1-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]ethanone
CID 83952506
(2Z)-2-[(4-butoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110539286
(2Z)-2-[(4-ethylphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110540377
(2Z)-2-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110535843
3-[[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methyl]-1-ethylpiperidin-4-ol
CID 110532589
N-[(E)-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-fluorobenzenesulfonamide
CID 110516370
N-[(Z)-[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 110515412
(2Z)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110538919
(4Z)-4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-methylidene-1,2-oxazolidin-5-one
CID 2289318
(5E)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1295011

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of (2Z)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one (CID 110533030) is (2Z)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (2Z)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (2Z)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one is CCOc1cc(/C=C2/C(=O)C3CCN2CC3)ccc1OCc1cc(C)ccc1C.
What is the InChIKey of (2Z)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is FLFLLVDXXBABTN-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H29NO3/c1-4-28-24-15-19(14-22-25(27)20-9-11-26(22)12-10-20)7-8-23(24)29-16-21-13-17(2)5-6-18(21)3/h5-8,13-15,20H,4,9-12,16H2,1-3H3/b22-14-.
What are the key properties of (2Z)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one?
(2Z)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 391.51 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4-[(2,5-dimethylphenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 110533030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).