ethyl 3-[(3Z,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxopiperidin-1-yl]propanoate

C28H33NO7 — CID 51134282

IUPACethyl 3-[(3Z,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
SMILESCCOC(=O)CCN1C/C(=C/c2ccc(OC)c(OC)c2)C(=O)/C(=C/c2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C28H33NO7/c1-6-36-27(30)11-12-29-17-21(13-19-7-9-23(32-2)25(15-19)34-4)28(31)22(18-29)14-20-8-10-24(33-3)26(16-20)35-5/h7-10,13-16H,6,11-12,17-18H2,1-5H3/b21-13-,22-14+
InChIKeyWVEZQEKMWUJPAX-VOKWCDJLSA-N
MW495.57 g/mol
LogP4.03
Rot. Bonds10

About ethyl 3-[(3Z,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxopiperidin-1-yl]propanoate

ethyl 3-[(3Z,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxopiperidin-1-yl]propanoate (PubChem CID 51134282) has the molecular formula C28H33NO7 and a molecular weight of 495.57 g/mol. Its IUPAC name is ethyl 3-[(3Z,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxopiperidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3Z,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
PubChem CID51134282
Molecular FormulaC28H33NO7
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Nameethyl 3-[(3Z,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
SMILESCCOC(=O)CCN1C/C(=C/c2ccc(OC)c(OC)c2)C(=O)/C(=C/c2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C28H33NO7/c1-6-36-27(30)11-12-29-17-21(13-19-7-9-23(32-2)25(15-19)34-4)28(31)22(18-29)14-20-8-10-24(33-3)26(16-20)35-5/h7-10,13-16H,6,11-12,17-18H2,1-5H3/b21-13-,22-14+
InChIKeyWVEZQEKMWUJPAX-VOKWCDJLSA-N
XLogP4.03
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3Z,5Z)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 92899824
ethyl 3-[(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134281
ethyl 3-[(3Z,5E)-3,5-bis[(3-nitrophenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134280
3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-phenylpiperidin-4-one
CID 155654046
(3E,5E)-3-[(3,4-dimethoxyphenyl)methylidene]-5-[[4-(hydroxymethyl)-3-methoxyphenyl]methylidene]-1-phenylpiperidin-4-one
CID 155654057
(3E,5E)-3,5-bis[(3-bromo-4-methoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 46505742
(3Z,5E)-1-acetyl-3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one
CID 86580608
[4-[[(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxocyclohexyl]amino]-4-oxobutyl]-dimethylazanium
CID 176680619
(2E)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one
CID 24583137
(3E,5E)-1-(benzenecarbonothioyl)-3,5-bis[(3-methoxy-4-propoxyphenyl)methylidene]piperidin-4-one
CID 155530851
(2Z,5E)-2,5-bis[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]cyclopentan-1-one
CID 19577762
(2E,6E)-2,6-bis[(3-methoxy-4-propoxyphenyl)methylidene]-4-methylcyclohexan-1-one
CID 19616429

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3Z,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxopiperidin-1-yl]propanoate?
The IUPAC name of ethyl 3-[(3Z,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxopiperidin-1-yl]propanoate (CID 51134282) is ethyl 3-[(3Z,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxopiperidin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3Z,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxopiperidin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[(3Z,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxopiperidin-1-yl]propanoate is CCOC(=O)CCN1C/C(=C/c2ccc(OC)c(OC)c2)C(=O)/C(=C/c2ccc(OC)c(OC)c2)C1.
What is the InChIKey of ethyl 3-[(3Z,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxopiperidin-1-yl]propanoate?
The InChIKey is WVEZQEKMWUJPAX-VOKWCDJLSA-N. The full InChI is InChI=1S/C28H33NO7/c1-6-36-27(30)11-12-29-17-21(13-19-7-9-23(32-2)25(15-19)34-4)28(31)22(18-29)14-20-8-10-24(33-3)26(16-20)35-5/h7-10,13-16H,6,11-12,17-18H2,1-5H3/b21-13-,22-14+.
What are the key properties of ethyl 3-[(3Z,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxopiperidin-1-yl]propanoate?
ethyl 3-[(3Z,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxopiperidin-1-yl]propanoate has a molecular weight of 495.57 g/mol, XLogP of 4.03, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3Z,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxopiperidin-1-yl]propanoate is sourced from PubChem (CID 51134282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).