(3E)-3-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-1-ethylpiperidin-4-one

C19H26BrNO3 — CID 110532707

IUPAC(3E)-3-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-1-ethylpiperidin-4-one
SMILESCCCOc1c(Br)cc(/C=C2\CN(CC)CCC2=O)cc1OCC
InChIInChI=1S/C19H26BrNO3/c1-4-9-24-19-16(20)11-14(12-18(19)23-6-3)10-15-13-21(5-2)8-7-17(15)22/h10-12H,4-9,13H2,1-3H3/b15-10+
InChIKeyIDHGPTFNDDAXOP-XNTDXEJSSA-N
MW396.33 g/mol
LogP4.31
Rot. Bonds7

About (3E)-3-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-1-ethylpiperidin-4-one

(3E)-3-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-1-ethylpiperidin-4-one (PubChem CID 110532707) has the molecular formula C19H26BrNO3 and a molecular weight of 396.33 g/mol. Its IUPAC name is (3E)-3-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-1-ethylpiperidin-4-one.

Molecular Properties

Compound Name(3E)-3-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-1-ethylpiperidin-4-one
PubChem CID110532707
Molecular FormulaC19H26BrNO3
Molecular Weight396.33 g/mol
Exact Mass395.11
IUPAC Name(3E)-3-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-1-ethylpiperidin-4-one
SMILESCCCOc1c(Br)cc(/C=C2\CN(CC)CCC2=O)cc1OCC
InChIInChI=1S/C19H26BrNO3/c1-4-9-24-19-16(20)11-14(12-18(19)23-6-3)10-15-13-21(5-2)8-7-17(15)22/h10-12H,4-9,13H2,1-3H3/b15-10+
InChIKeyIDHGPTFNDDAXOP-XNTDXEJSSA-N
XLogP4.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 54.31
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

(3E)-3-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110534024
(3E)-3-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 110532280
3-(3-bromo-5-ethoxy-4-propoxyphenyl)prop-2-enoic acid
CID 57360342
3-bromo-5-ethoxy-4-(2-piperidin-1-ylethoxy)benzaldehyde
CID 22685925
(4E)-4-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 99889660
(5Z)-3-benzyl-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126204955
(3E)-3-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 110536844
(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1209944
3-bromo-5-ethoxy-4-(2-morpholin-4-ylethoxy)benzaldehyde
CID 22680018
6-[(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 19195759
(2E,6R)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-6-methylcyclohexan-1-one
CID 9028693
(5Z)-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 98070132

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-1-ethylpiperidin-4-one?
The IUPAC name of (3E)-3-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-1-ethylpiperidin-4-one (CID 110532707) is (3E)-3-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-1-ethylpiperidin-4-one.
What is the SMILES notation for (3E)-3-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-1-ethylpiperidin-4-one?
The canonical SMILES for (3E)-3-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-1-ethylpiperidin-4-one is CCCOc1c(Br)cc(/C=C2\CN(CC)CCC2=O)cc1OCC.
What is the InChIKey of (3E)-3-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-1-ethylpiperidin-4-one?
The InChIKey is IDHGPTFNDDAXOP-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H26BrNO3/c1-4-9-24-19-16(20)11-14(12-18(19)23-6-3)10-15-13-21(5-2)8-7-17(15)22/h10-12H,4-9,13H2,1-3H3/b15-10+.
What are the key properties of (3E)-3-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-1-ethylpiperidin-4-one?
(3E)-3-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-1-ethylpiperidin-4-one has a molecular weight of 396.33 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-1-ethylpiperidin-4-one is sourced from PubChem (CID 110532707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).