(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]piperidin-4-one

C23H25NO5 — CID 11640587

IUPAC(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]piperidin-4-one
SMILESCOc1ccc(/C=C2\CNC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC
InChIInChI=1S/C23H25NO5/c1-26-19-7-5-15(11-21(19)28-3)9-17-13-24-14-18(23(17)25)10-16-6-8-20(27-2)22(12-16)29-4/h5-12,24H,13-14H2,1-4H3/b17-9+,18-10+
InChIKeyKNXCHAFCSTUPHS-BEQMOXJMSA-N
MW395.46 g/mol
LogP3.36
Rot. Bonds6

About (3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]piperidin-4-one

(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]piperidin-4-one (PubChem CID 11640587) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]piperidin-4-one
PubChem CID11640587
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]piperidin-4-one
SMILESCOc1ccc(/C=C2\CNC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC
InChIInChI=1S/C23H25NO5/c1-26-19-7-5-15(11-21(19)28-3)9-17-13-24-14-18(23(17)25)10-16-6-8-20(27-2)22(12-16)29-4/h5-12,24H,13-14H2,1-4H3/b17-9+,18-10+
InChIKeyKNXCHAFCSTUPHS-BEQMOXJMSA-N
XLogP3.36
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.36
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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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]piperidin-4-one (CID 11640587) is (3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]piperidin-4-one is COc1ccc(/C=C2\CNC/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC.
What is the InChIKey of (3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]piperidin-4-one?
The InChIKey is KNXCHAFCSTUPHS-BEQMOXJMSA-N. The full InChI is InChI=1S/C23H25NO5/c1-26-19-7-5-15(11-21(19)28-3)9-17-13-24-14-18(23(17)25)10-16-6-8-20(27-2)22(12-16)29-4/h5-12,24H,13-14H2,1-4H3/b17-9+,18-10+.
What are the key properties of (3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]piperidin-4-one?
(3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]piperidin-4-one has a molecular weight of 395.46 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 11640587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).