(3E,5E)-3,5-bis[[3-bromo-4-(methoxymethoxy)phenyl]methylidene]-1-phenacylpiperidin-4-one

C31H29Br2NO6 — CID 53364005

IUPAC(3E,5E)-3,5-bis[[3-bromo-4-(methoxymethoxy)phenyl]methylidene]-1-phenacylpiperidin-4-one
SMILESCOCOc1ccc(/C=C2\CN(CC(=O)c3ccccc3)C/C(=C\c3ccc(OCOC)c(Br)c3)C2=O)cc1Br
InChIInChI=1S/C31H29Br2NO6/c1-37-19-39-29-10-8-21(14-26(29)32)12-24-16-34(18-28(35)23-6-4-3-5-7-23)17-25(31(24)36)13-22-9-11-30(27(33)15-22)40-20-38-2/h3-15H,16-20H2,1-2H3/b24-12+,25-13+
InChIKeyPFFWLCBTIVYAJC-DWGHPKEWSA-N
MW671.38 g/mol
LogP6.41
Rot. Bonds11

About (3E,5E)-3,5-bis[[3-bromo-4-(methoxymethoxy)phenyl]methylidene]-1-phenacylpiperidin-4-one

(3E,5E)-3,5-bis[[3-bromo-4-(methoxymethoxy)phenyl]methylidene]-1-phenacylpiperidin-4-one (PubChem CID 53364005) has the molecular formula C31H29Br2NO6 and a molecular weight of 671.38 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[[3-bromo-4-(methoxymethoxy)phenyl]methylidene]-1-phenacylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[[3-bromo-4-(methoxymethoxy)phenyl]methylidene]-1-phenacylpiperidin-4-one
PubChem CID53364005
Molecular FormulaC31H29Br2NO6
Molecular Weight671.38 g/mol
Exact Mass669.04
IUPAC Name(3E,5E)-3,5-bis[[3-bromo-4-(methoxymethoxy)phenyl]methylidene]-1-phenacylpiperidin-4-one
SMILESCOCOc1ccc(/C=C2\CN(CC(=O)c3ccccc3)C/C(=C\c3ccc(OCOC)c(Br)c3)C2=O)cc1Br
InChIInChI=1S/C31H29Br2NO6/c1-37-19-39-29-10-8-21(14-26(29)32)12-24-16-34(18-28(35)23-6-4-3-5-7-23)17-25(31(24)36)13-22-9-11-30(27(33)15-22)40-20-38-2/h3-15H,16-20H2,1-2H3/b24-12+,25-13+
InChIKeyPFFWLCBTIVYAJC-DWGHPKEWSA-N
XLogP6.41
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.38
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-3,5-bis[(3-bromo-4-methoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 46505742
(3E,5E)-1-(benzenecarbonothioyl)-3,5-bis[(3-methoxy-4-propoxyphenyl)methylidene]piperidin-4-one
CID 155530851
1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one;hydrochloride
CID 138115119
(3Z,5E)-1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one;hydrochloride
CID 172897948
(1E,4E)-1-[3-bromo-4-(methoxymethoxy)phenyl]-5-[3,5-dibromo-4-(methoxymethoxy)phenyl]penta-1,4-dien-3-one
CID 24827801
(3Z,5Z)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 92899824
3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-phenylpiperidin-4-one
CID 155654046
(3E,5E)-1-benzyl-3,5-bis[(3-ethoxy-4-hydroxyphenyl)methylidene]piperidin-4-one
CID 6280495
(3Z,5Z)-1-acetyl-3,5-dibenzylidenepiperidin-4-one
CID 92525029
(3Z,5E)-1-acetyl-3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one
CID 86580608
ethyl 3-[(3Z,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134282
(3E,5E)-3,5-dibenzylidene-1-[3-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carbonyl]benzoyl]piperidin-4-one
CID 70685306

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[[3-bromo-4-(methoxymethoxy)phenyl]methylidene]-1-phenacylpiperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[[3-bromo-4-(methoxymethoxy)phenyl]methylidene]-1-phenacylpiperidin-4-one (CID 53364005) is (3E,5E)-3,5-bis[[3-bromo-4-(methoxymethoxy)phenyl]methylidene]-1-phenacylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[[3-bromo-4-(methoxymethoxy)phenyl]methylidene]-1-phenacylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[[3-bromo-4-(methoxymethoxy)phenyl]methylidene]-1-phenacylpiperidin-4-one is COCOc1ccc(/C=C2\CN(CC(=O)c3ccccc3)C/C(=C\c3ccc(OCOC)c(Br)c3)C2=O)cc1Br.
What is the InChIKey of (3E,5E)-3,5-bis[[3-bromo-4-(methoxymethoxy)phenyl]methylidene]-1-phenacylpiperidin-4-one?
The InChIKey is PFFWLCBTIVYAJC-DWGHPKEWSA-N. The full InChI is InChI=1S/C31H29Br2NO6/c1-37-19-39-29-10-8-21(14-26(29)32)12-24-16-34(18-28(35)23-6-4-3-5-7-23)17-25(31(24)36)13-22-9-11-30(27(33)15-22)40-20-38-2/h3-15H,16-20H2,1-2H3/b24-12+,25-13+.
What are the key properties of (3E,5E)-3,5-bis[[3-bromo-4-(methoxymethoxy)phenyl]methylidene]-1-phenacylpiperidin-4-one?
(3E,5E)-3,5-bis[[3-bromo-4-(methoxymethoxy)phenyl]methylidene]-1-phenacylpiperidin-4-one has a molecular weight of 671.38 g/mol, XLogP of 6.41, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[[3-bromo-4-(methoxymethoxy)phenyl]methylidene]-1-phenacylpiperidin-4-one is sourced from PubChem (CID 53364005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).