(3E)-3-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one

C15H17Br2NO2 — CID 110532280

IUPAC(3E)-3-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one
SMILESCCOc1c(Br)cc(/C=C2\CN(C)CCC2=O)cc1Br
InChIInChI=1S/C15H17Br2NO2/c1-3-20-15-12(16)7-10(8-13(15)17)6-11-9-18(2)5-4-14(11)19/h6-8H,3-5,9H2,1-2H3/b11-6+
InChIKeyPPIMFWIYZAOKEM-IZZDOVSWSA-N
MW403.11 g/mol
LogP3.90
Rot. Bonds3

About (3E)-3-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one

(3E)-3-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one (PubChem CID 110532280) has the molecular formula C15H17Br2NO2 and a molecular weight of 403.11 g/mol. Its IUPAC name is (3E)-3-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one.

Molecular Properties

Compound Name(3E)-3-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one
PubChem CID110532280
Molecular FormulaC15H17Br2NO2
Molecular Weight403.11 g/mol
Exact Mass400.96
IUPAC Name(3E)-3-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one
SMILESCCOc1c(Br)cc(/C=C2\CN(C)CCC2=O)cc1Br
InChIInChI=1S/C15H17Br2NO2/c1-3-20-15-12(16)7-10(8-13(15)17)6-11-9-18(2)5-4-14(11)19/h6-8H,3-5,9H2,1-2H3/b11-6+
InChIKeyPPIMFWIYZAOKEM-IZZDOVSWSA-N
XLogP3.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.11
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[(3-chloro-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 110539484
(3E)-3-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 110532707
(3E)-3-[(3-methoxy-5-nitro-4-propoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 110536844
(3E)-3-[(3-methoxy-4-pentoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 110537750
(3E)-1-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 110539824
(3E)-3-[(3-ethoxy-5-nitro-4-propoxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110534024
(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 1209944
(3E,5E)-3,5-bis[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 24827558
(2E,6R)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-6-methylcyclohexan-1-one
CID 9028693
5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 5172924
(5E)-3-[(2S)-butan-2-yl]-5-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126023183
(10E)-10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 27102347

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one?
The IUPAC name of (3E)-3-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one (CID 110532280) is (3E)-3-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one.
What is the SMILES notation for (3E)-3-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one?
The canonical SMILES for (3E)-3-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one is CCOc1c(Br)cc(/C=C2\CN(C)CCC2=O)cc1Br.
What is the InChIKey of (3E)-3-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one?
The InChIKey is PPIMFWIYZAOKEM-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H17Br2NO2/c1-3-20-15-12(16)7-10(8-13(15)17)6-11-9-18(2)5-4-14(11)19/h6-8H,3-5,9H2,1-2H3/b11-6+.
What are the key properties of (3E)-3-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one?
(3E)-3-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one has a molecular weight of 403.11 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-1-methylpiperidin-4-one is sourced from PubChem (CID 110532280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).