(3E,5E)-1-methyl-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one

C26H31NO7 — CID 2327500

IUPAC(3E,5E)-1-methyl-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one
SMILESCOc1cc(/C=C2\CN(C)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
InChIInChI=1S/C26H31NO7/c1-27-14-18(8-16-10-20(29-2)25(33-6)21(11-16)30-3)24(28)19(15-27)9-17-12-22(31-4)26(34-7)23(13-17)32-5/h8-13H,14-15H2,1-7H3/b18-8+,19-9+
InChIKeyOGEWTDITEXRGCF-GCBPPVMSSA-N
MW469.53 g/mol
LogP3.72
Rot. Bonds8

About (3E,5E)-1-methyl-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one

(3E,5E)-1-methyl-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one (PubChem CID 2327500) has the molecular formula C26H31NO7 and a molecular weight of 469.53 g/mol. Its IUPAC name is (3E,5E)-1-methyl-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-methyl-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one
PubChem CID2327500
Molecular FormulaC26H31NO7
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Name(3E,5E)-1-methyl-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one
SMILESCOc1cc(/C=C2\CN(C)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
InChIInChI=1S/C26H31NO7/c1-27-14-18(8-16-10-20(29-2)25(33-6)21(11-16)30-3)24(28)19(15-27)9-17-12-22(31-4)26(34-7)23(13-17)32-5/h8-13H,14-15H2,1-7H3/b18-8+,19-9+
InChIKeyOGEWTDITEXRGCF-GCBPPVMSSA-N
XLogP3.72
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.72
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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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-methyl-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-methyl-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one (CID 2327500) is (3E,5E)-1-methyl-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-methyl-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-methyl-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one is COc1cc(/C=C2\CN(C)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC.
What is the InChIKey of (3E,5E)-1-methyl-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one?
The InChIKey is OGEWTDITEXRGCF-GCBPPVMSSA-N. The full InChI is InChI=1S/C26H31NO7/c1-27-14-18(8-16-10-20(29-2)25(33-6)21(11-16)30-3)24(28)19(15-27)9-17-12-22(31-4)26(34-7)23(13-17)32-5/h8-13H,14-15H2,1-7H3/b18-8+,19-9+.
What are the key properties of (3E,5E)-1-methyl-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one?
(3E,5E)-1-methyl-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one has a molecular weight of 469.53 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-methyl-3,5-bis[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 2327500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).