(3E,5E)-3,5-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]piperidin-4-one

C23H23Cl2NO5 — CID 127030363

IUPAC(3E,5E)-3,5-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]piperidin-4-one
SMILESCOc1ccc(/C=C2\CNC/C(=C\c3ccc(OC)c(OC)c3Cl)C2=O)c(Cl)c1OC
InChIInChI=1S/C23H23Cl2NO5/c1-28-17-7-5-13(19(24)22(17)30-3)9-15-11-26-12-16(21(15)27)10-14-6-8-18(29-2)23(31-4)20(14)25/h5-10,26H,11-12H2,1-4H3/b15-9+,16-10+
InChIKeyZPGLTKZQGIBQNR-KAVGSWPWSA-N
MW464.35 g/mol
LogP4.67
Rot. Bonds6

About (3E,5E)-3,5-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]piperidin-4-one

(3E,5E)-3,5-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]piperidin-4-one (PubChem CID 127030363) has the molecular formula C23H23Cl2NO5 and a molecular weight of 464.35 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]piperidin-4-one
PubChem CID127030363
Molecular FormulaC23H23Cl2NO5
Molecular Weight464.35 g/mol
Exact Mass463.10
IUPAC Name(3E,5E)-3,5-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]piperidin-4-one
SMILESCOc1ccc(/C=C2\CNC/C(=C\c3ccc(OC)c(OC)c3Cl)C2=O)c(Cl)c1OC
InChIInChI=1S/C23H23Cl2NO5/c1-28-17-7-5-13(19(24)22(17)30-3)9-15-11-26-12-16(21(15)27)10-14-6-8-18(29-2)23(31-4)20(14)25/h5-10,26H,11-12H2,1-4H3/b15-9+,16-10+
InChIKeyZPGLTKZQGIBQNR-KAVGSWPWSA-N
XLogP4.67
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 54.67
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'}

Analyze (3E,5E)-3,5-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]piperidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,6E)-2,6-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one
CID 127033125
2,6-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]-4-propan-2-ylcyclohexan-1-one
CID 141458772
(2E)-2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-7-fluoro-3,4-dihydronaphthalen-1-one
CID 134612066
2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]-3,4,4a,5-tetrahydronaphthalen-1-one
CID 141458819
(E)-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-en-1-ol
CID 163198757
2-chloro-1-(3-chloroprop-1-enyl)-3,4-dimethoxybenzene
CID 79335637
3-chloro-1,2-dimethoxy-4-(2-nitroethenyl)benzene
CID 54212872
3-[(4-tert-butylphenyl)methylidene]-5-[(2-methoxyphenyl)methylidene]piperidin-4-one
CID 141445448
3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one
CID 72983742
N-[(E)-(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-N-methylmethanamine
CID 110507443
3-[(2E)-2-[(2-chloro-3,4-dimethoxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 136788985
3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enehydrazide
CID 2774974

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]piperidin-4-one (CID 127030363) is (3E,5E)-3,5-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]piperidin-4-one is COc1ccc(/C=C2\CNC/C(=C\c3ccc(OC)c(OC)c3Cl)C2=O)c(Cl)c1OC.
What is the InChIKey of (3E,5E)-3,5-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]piperidin-4-one?
The InChIKey is ZPGLTKZQGIBQNR-KAVGSWPWSA-N. The full InChI is InChI=1S/C23H23Cl2NO5/c1-28-17-7-5-13(19(24)22(17)30-3)9-15-11-26-12-16(21(15)27)10-14-6-8-18(29-2)23(31-4)20(14)25/h5-10,26H,11-12H2,1-4H3/b15-9+,16-10+.
What are the key properties of (3E,5E)-3,5-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]piperidin-4-one?
(3E,5E)-3,5-bis[(2-chloro-3,4-dimethoxyphenyl)methylidene]piperidin-4-one has a molecular weight of 464.35 g/mol, XLogP of 4.67, 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[(2-chloro-3,4-dimethoxyphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 127030363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).