5-[[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C26H26ClN3O5 — CID 168539381

IUPAC5-[[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cc(Cl)ccc2N2CCN(C(=O)C=Cc3ccccc3)CC2)C(=O)O1
InChIInChI=1S/C26H26ClN3O5/c1-26(2)34-24(32)20(25(33)35-26)17-28-21-16-19(27)9-10-22(21)29-12-14-30(15-13-29)23(31)11-8-18-6-4-3-5-7-18/h3-11,16-17,28H,12-15H2,1-2H3
InChIKeyCWIDXSRUKBOYER-UHFFFAOYSA-N
MW495.96 g/mol
LogP3.83
Rot. Bonds5

About 5-[[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168539381) has the molecular formula C26H26ClN3O5 and a molecular weight of 495.96 g/mol. Its IUPAC name is 5-[[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168539381
Molecular FormulaC26H26ClN3O5
Molecular Weight495.96 g/mol
Exact Mass495.16
IUPAC Name5-[[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cc(Cl)ccc2N2CCN(C(=O)C=Cc3ccccc3)CC2)C(=O)O1
InChIInChI=1S/C26H26ClN3O5/c1-26(2)34-24(32)20(25(33)35-26)17-28-21-16-19(27)9-10-22(21)29-12-14-30(15-13-29)23(31)11-8-18-6-4-3-5-7-18/h3-11,16-17,28H,12-15H2,1-2H3
InChIKeyCWIDXSRUKBOYER-UHFFFAOYSA-N
XLogP3.83
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.96
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-chloro-2-isocyanatophenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 169354415
3-chloro-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 43914233
(E)-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide
CID 6155290
(E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide
CID 43913796
N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 43914829
(E)-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 8910877
methyl 3-amino-1-[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168548612
5-[[2-(4-ethylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538740
N-[2-(4-acetylpiperazin-1-yl)-5-chlorophenyl]formamide
CID 168653528
5-[(4-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540867
N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 71949601
(Z)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-[3-(pentafluoro-λ6-sulfanyl)phenyl]prop-2-en-1-one
CID 137423320

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168539381) is 5-[[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2cc(Cl)ccc2N2CCN(C(=O)C=Cc3ccccc3)CC2)C(=O)O1.
What is the InChIKey of 5-[[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is CWIDXSRUKBOYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O5/c1-26(2)34-24(32)20(25(33)35-26)17-28-21-16-19(27)9-10-22(21)29-12-14-30(15-13-29)23(31)11-8-18-6-4-3-5-7-18/h3-11,16-17,28H,12-15H2,1-2H3.
What are the key properties of 5-[[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 495.96 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).