(3E,5E)-3-[(3,4-dimethoxyphenyl)methylidene]-5-[[4-(hydroxymethyl)-3-methoxyphenyl]methylidene]-1-phenylpiperidin-4-one

C29H29NO5 — CID 155654057

IUPAC(3E,5E)-3-[(3,4-dimethoxyphenyl)methylidene]-5-[[4-(hydroxymethyl)-3-methoxyphenyl]methylidene]-1-phenylpiperidin-4-one
SMILESCOc1cc(/C=C2\CN(c3ccccc3)C/C(=C\c3ccc(OC)c(OC)c3)C2=O)ccc1CO
InChIInChI=1S/C29H29NO5/c1-33-26-12-10-21(16-28(26)35-3)14-24-18-30(25-7-5-4-6-8-25)17-23(29(24)32)13-20-9-11-22(19-31)27(15-20)34-2/h4-16,31H,17-19H2,1-3H3/b23-13+,24-14+
InChIKeyOBGDPSASBNTCLT-RNIAWFEPSA-N
MW471.55 g/mol
LogP4.76
Rot. Bonds7

About (3E,5E)-3-[(3,4-dimethoxyphenyl)methylidene]-5-[[4-(hydroxymethyl)-3-methoxyphenyl]methylidene]-1-phenylpiperidin-4-one

(3E,5E)-3-[(3,4-dimethoxyphenyl)methylidene]-5-[[4-(hydroxymethyl)-3-methoxyphenyl]methylidene]-1-phenylpiperidin-4-one (PubChem CID 155654057) has the molecular formula C29H29NO5 and a molecular weight of 471.55 g/mol. Its IUPAC name is (3E,5E)-3-[(3,4-dimethoxyphenyl)methylidene]-5-[[4-(hydroxymethyl)-3-methoxyphenyl]methylidene]-1-phenylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3-[(3,4-dimethoxyphenyl)methylidene]-5-[[4-(hydroxymethyl)-3-methoxyphenyl]methylidene]-1-phenylpiperidin-4-one
PubChem CID155654057
Molecular FormulaC29H29NO5
Molecular Weight471.55 g/mol
Exact Mass471.20
IUPAC Name(3E,5E)-3-[(3,4-dimethoxyphenyl)methylidene]-5-[[4-(hydroxymethyl)-3-methoxyphenyl]methylidene]-1-phenylpiperidin-4-one
SMILESCOc1cc(/C=C2\CN(c3ccccc3)C/C(=C\c3ccc(OC)c(OC)c3)C2=O)ccc1CO
InChIInChI=1S/C29H29NO5/c1-33-26-12-10-21(16-28(26)35-3)14-24-18-30(25-7-5-4-6-8-25)17-23(29(24)32)13-20-9-11-22(19-31)27(15-20)34-2/h4-16,31H,17-19H2,1-3H3/b23-13+,24-14+
InChIKeyOBGDPSASBNTCLT-RNIAWFEPSA-N
XLogP4.76
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-phenylpiperidin-4-one
CID 155654046
(3Z,5Z)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 92899824
(3E,5E)-1-(benzenecarbonothioyl)-3,5-bis[(3-methoxy-4-propoxyphenyl)methylidene]piperidin-4-one
CID 155530851
ethyl 3-[(3Z,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-4-oxopiperidin-1-yl]propanoate
CID 51134282
(2Z,5E)-2,5-bis[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylidene]cyclopentan-1-one
CID 19577762
(3E,5E)-3,5-bis[(3-bromo-4-methoxyphenyl)methylidene]-1-methylpiperidin-4-one
CID 46505742
(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 21116230
(3Z,5E)-1-acetyl-3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one
CID 86580608
2-[(4E)-4-[(3,4-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetic acid
CID 6491916
1-(3,4-dimethoxyphenyl)-3-[4-(hydroxymethyl)-3-methoxyphenyl]propane-1,3-dione
CID 70880614
3-[4-(hydroxymethyl)-3-methoxyphenyl]prop-2-enenitrile
CID 169483678
3-[(3,4-dimethoxyphenyl)methylidene]-5,5-dimethyloxolan-2-one
CID 54094400

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-[(3,4-dimethoxyphenyl)methylidene]-5-[[4-(hydroxymethyl)-3-methoxyphenyl]methylidene]-1-phenylpiperidin-4-one?
The IUPAC name of (3E,5E)-3-[(3,4-dimethoxyphenyl)methylidene]-5-[[4-(hydroxymethyl)-3-methoxyphenyl]methylidene]-1-phenylpiperidin-4-one (CID 155654057) is (3E,5E)-3-[(3,4-dimethoxyphenyl)methylidene]-5-[[4-(hydroxymethyl)-3-methoxyphenyl]methylidene]-1-phenylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3-[(3,4-dimethoxyphenyl)methylidene]-5-[[4-(hydroxymethyl)-3-methoxyphenyl]methylidene]-1-phenylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3-[(3,4-dimethoxyphenyl)methylidene]-5-[[4-(hydroxymethyl)-3-methoxyphenyl]methylidene]-1-phenylpiperidin-4-one is COc1cc(/C=C2\CN(c3ccccc3)C/C(=C\c3ccc(OC)c(OC)c3)C2=O)ccc1CO.
What is the InChIKey of (3E,5E)-3-[(3,4-dimethoxyphenyl)methylidene]-5-[[4-(hydroxymethyl)-3-methoxyphenyl]methylidene]-1-phenylpiperidin-4-one?
The InChIKey is OBGDPSASBNTCLT-RNIAWFEPSA-N. The full InChI is InChI=1S/C29H29NO5/c1-33-26-12-10-21(16-28(26)35-3)14-24-18-30(25-7-5-4-6-8-25)17-23(29(24)32)13-20-9-11-22(19-31)27(15-20)34-2/h4-16,31H,17-19H2,1-3H3/b23-13+,24-14+.
What are the key properties of (3E,5E)-3-[(3,4-dimethoxyphenyl)methylidene]-5-[[4-(hydroxymethyl)-3-methoxyphenyl]methylidene]-1-phenylpiperidin-4-one?
(3E,5E)-3-[(3,4-dimethoxyphenyl)methylidene]-5-[[4-(hydroxymethyl)-3-methoxyphenyl]methylidene]-1-phenylpiperidin-4-one has a molecular weight of 471.55 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-[(3,4-dimethoxyphenyl)methylidene]-5-[[4-(hydroxymethyl)-3-methoxyphenyl]methylidene]-1-phenylpiperidin-4-one is sourced from PubChem (CID 155654057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).