(3Z,5E)-1-acetyl-3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one

C23H23NO6 — CID 86580608

IUPAC(3Z,5E)-1-acetyl-3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one
SMILESCOc1cc(/C=C2/CN(C(C)=O)C/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O
InChIInChI=1S/C23H23NO6/c1-14(25)24-12-17(8-15-4-6-19(26)21(10-15)29-2)23(28)18(13-24)9-16-5-7-20(27)22(11-16)30-3/h4-11,26-27H,12-13H2,1-3H3/b17-8-,18-9+
InChIKeyCCJHZHDCCXFHGL-IADIARBNSA-N
MW409.44 g/mol
LogP3.01
Rot. Bonds4

About (3Z,5E)-1-acetyl-3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one

(3Z,5E)-1-acetyl-3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one (PubChem CID 86580608) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is (3Z,5E)-1-acetyl-3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3Z,5E)-1-acetyl-3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one
PubChem CID86580608
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name(3Z,5E)-1-acetyl-3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one
SMILESCOc1cc(/C=C2/CN(C(C)=O)C/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O
InChIInChI=1S/C23H23NO6/c1-14(25)24-12-17(8-15-4-6-19(26)21(10-15)29-2)23(28)18(13-24)9-16-5-7-20(27)22(11-16)30-3/h4-11,26-27H,12-13H2,1-3H3/b17-8-,18-9+
InChIKeyCCJHZHDCCXFHGL-IADIARBNSA-N
XLogP3.01
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
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

2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 11366
(2Z,7Z)-2,7-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cycloheptan-1-one
CID 177487942
(6E)-2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 969490
3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one
CID 72983742
(2E,6E)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 122378834
(2E,6E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
CID 127035000
(3Z,5Z)-1-acetyl-3,5-dibenzylidenepiperidin-4-one
CID 92525029
(2E,6E)-2-[(3,4-dichlorophenyl)methylidene]-6-[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 127025747
(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
(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3H-inden-1-one
CID 5386986
(3E)-1-(4-acetylphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrrolidine-2,5-dione
CID 53369154

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-1-acetyl-3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one?
The IUPAC name of (3Z,5E)-1-acetyl-3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one (CID 86580608) is (3Z,5E)-1-acetyl-3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3Z,5E)-1-acetyl-3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3Z,5E)-1-acetyl-3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one is COc1cc(/C=C2/CN(C(C)=O)C/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O.
What is the InChIKey of (3Z,5E)-1-acetyl-3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one?
The InChIKey is CCJHZHDCCXFHGL-IADIARBNSA-N. The full InChI is InChI=1S/C23H23NO6/c1-14(25)24-12-17(8-15-4-6-19(26)21(10-15)29-2)23(28)18(13-24)9-16-5-7-20(27)22(11-16)30-3/h4-11,26-27H,12-13H2,1-3H3/b17-8-,18-9+.
What are the key properties of (3Z,5E)-1-acetyl-3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one?
(3Z,5E)-1-acetyl-3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one has a molecular weight of 409.44 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-1-acetyl-3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 86580608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).