(2Z)-2-[(4-pentoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

C19H25NO2 — CID 110538620

IUPAC(2Z)-2-[(4-pentoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCCCCCOc1ccc(/C=C2/C(=O)C3CCN2CC3)cc1
InChIInChI=1S/C19H25NO2/c1-2-3-4-13-22-17-7-5-15(6-8-17)14-18-19(21)16-9-11-20(18)12-10-16/h5-8,14,16H,2-4,9-13H2,1H3/b18-14-
InChIKeyCYOFFAWZLHJRKU-JXAWBTAJSA-N
MW299.41 g/mol
LogP3.89
Rot. Bonds6

About (2Z)-2-[(4-pentoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

(2Z)-2-[(4-pentoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 110538620) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is (2Z)-2-[(4-pentoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(2Z)-2-[(4-pentoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID110538620
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name(2Z)-2-[(4-pentoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCCCCCOc1ccc(/C=C2/C(=O)C3CCN2CC3)cc1
InChIInChI=1S/C19H25NO2/c1-2-3-4-13-22-17-7-5-15(6-8-17)14-18-19(21)16-9-11-20(18)12-10-16/h5-8,14,16H,2-4,9-13H2,1H3/b18-14-
InChIKeyCYOFFAWZLHJRKU-JXAWBTAJSA-N
XLogP3.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(4-butoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110539286
4-propoxybenzaldehyde;2-[(4-propoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 158575252
(2Z)-2-[(3-ethoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
CID 110540113
(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
CID 54606660
(3Z,5Z)-3,5-bis[(4-hexoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 75409675
2,6-bis[(4-hexoxyphenyl)methylidene]cyclohexan-1-one
CID 69497980
(3Z,6Z)-3-[(4-hexoxyphenyl)methylidene]-6-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione
CID 67601643
1,4-dipentoxybenzene
CID 18314717
4-icosoxybenzaldehyde
CID 23127488
(5E)-5-[(4-heptoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 17045284
2-[5,9-bis(4-octadecoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]-5-octadecoxycyclohepta-2,4,6-trien-1-one
CID 102041904
2-[5,9-bis(4-decoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-1,5,9-triazacyclododec-1-yl]-5-decoxycyclohepta-2,4,6-trien-1-one
CID 102041905

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(4-pentoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of (2Z)-2-[(4-pentoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (CID 110538620) is (2Z)-2-[(4-pentoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (2Z)-2-[(4-pentoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (2Z)-2-[(4-pentoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is CCCCCOc1ccc(/C=C2/C(=O)C3CCN2CC3)cc1.
What is the InChIKey of (2Z)-2-[(4-pentoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is CYOFFAWZLHJRKU-JXAWBTAJSA-N. The full InChI is InChI=1S/C19H25NO2/c1-2-3-4-13-22-17-7-5-15(6-8-17)14-18-19(21)16-9-11-20(18)12-10-16/h5-8,14,16H,2-4,9-13H2,1H3/b18-14-.
What are the key properties of (2Z)-2-[(4-pentoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
(2Z)-2-[(4-pentoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 299.41 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-pentoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 110538620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).