(3E)-1-benzyl-3-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]piperidin-4-one

C22H23Cl2NO2 — CID 110532203

IUPAC(3E)-1-benzyl-3-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]piperidin-4-one
SMILESCC(C)Oc1c(Cl)cc(/C=C2\CN(Cc3ccccc3)CCC2=O)cc1Cl
InChIInChI=1S/C22H23Cl2NO2/c1-15(2)27-22-19(23)11-17(12-20(22)24)10-18-14-25(9-8-21(18)26)13-16-6-4-3-5-7-16/h3-7,10-12,15H,8-9,13-14H2,1-2H3/b18-10+
InChIKeyUZJLUGACKIACJO-VCHYOVAHSA-N
MW404.34 g/mol
LogP5.64
Rot. Bonds5

About (3E)-1-benzyl-3-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]piperidin-4-one

(3E)-1-benzyl-3-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]piperidin-4-one (PubChem CID 110532203) has the molecular formula C22H23Cl2NO2 and a molecular weight of 404.34 g/mol. Its IUPAC name is (3E)-1-benzyl-3-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E)-1-benzyl-3-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]piperidin-4-one
PubChem CID110532203
Molecular FormulaC22H23Cl2NO2
Molecular Weight404.34 g/mol
Exact Mass403.11
IUPAC Name(3E)-1-benzyl-3-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]piperidin-4-one
SMILESCC(C)Oc1c(Cl)cc(/C=C2\CN(Cc3ccccc3)CCC2=O)cc1Cl
InChIInChI=1S/C22H23Cl2NO2/c1-15(2)27-22-19(23)11-17(12-20(22)24)10-18-14-25(9-8-21(18)26)13-16-6-4-3-5-7-16/h3-7,10-12,15H,8-9,13-14H2,1-2H3/b18-10+
InChIKeyUZJLUGACKIACJO-VCHYOVAHSA-N
XLogP5.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.34
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-1-benzyl-3-[(3-fluorophenyl)methylidene]piperidin-4-one
CID 110538840
(3Z)-1-benzyl-3-(dimethylaminomethylidene)piperidin-4-one
CID 28742102
(3E,5E)-1-benzyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one
CID 2132450
(3E)-1-benzyl-3-[(2-nitrophenyl)methylidene]piperidin-4-one
CID 110537492
(3E)-3-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110537029
(3Z,4E)-1-benzyl-3,4-di(ethylidene)piperidine
CID 10911293
6-benzyl-2-[(2Z)-2-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136788467
(3E,5E)-1-benzyl-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one
CID 6265878
(3E)-3-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-propylpiperidin-4-one
CID 110537438
1-benzyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
CID 3586048
(3Z,5Z)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
CID 6966481
1-benzyl-N-[(Z)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-2-oxopyridine-3-carboxamide
CID 110523896

Frequently Asked Questions

What is the IUPAC name of (3E)-1-benzyl-3-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E)-1-benzyl-3-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]piperidin-4-one (CID 110532203) is (3E)-1-benzyl-3-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E)-1-benzyl-3-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E)-1-benzyl-3-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]piperidin-4-one is CC(C)Oc1c(Cl)cc(/C=C2\CN(Cc3ccccc3)CCC2=O)cc1Cl.
What is the InChIKey of (3E)-1-benzyl-3-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]piperidin-4-one?
The InChIKey is UZJLUGACKIACJO-VCHYOVAHSA-N. The full InChI is InChI=1S/C22H23Cl2NO2/c1-15(2)27-22-19(23)11-17(12-20(22)24)10-18-14-25(9-8-21(18)26)13-16-6-4-3-5-7-16/h3-7,10-12,15H,8-9,13-14H2,1-2H3/b18-10+.
What are the key properties of (3E)-1-benzyl-3-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]piperidin-4-one?
(3E)-1-benzyl-3-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]piperidin-4-one has a molecular weight of 404.34 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-benzyl-3-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 110532203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).