methyl (2Z)-2-[(4Z)-1-benzyl-4-[(4-chlorophenyl)methylidene]-2-oxopyrrolidin-3-ylidene]-2-chloroacetate

C21H17Cl2NO3 — CID 11079916

IUPACmethyl (2Z)-2-[(4Z)-1-benzyl-4-[(4-chlorophenyl)methylidene]-2-oxopyrrolidin-3-ylidene]-2-chloroacetate
SMILESCOC(=O)/C(Cl)=C1/C(=O)N(Cc2ccccc2)C/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C21H17Cl2NO3/c1-27-21(26)19(23)18-16(11-14-7-9-17(22)10-8-14)13-24(20(18)25)12-15-5-3-2-4-6-15/h2-11H,12-13H2,1H3/b16-11+,19-18-
InChIKeyCATRLVOGUSQBMI-BDYZYUDZSA-N
MW402.28 g/mol
LogP4.43
Rot. Bonds4

About methyl (2Z)-2-[(4Z)-1-benzyl-4-[(4-chlorophenyl)methylidene]-2-oxopyrrolidin-3-ylidene]-2-chloroacetate

methyl (2Z)-2-[(4Z)-1-benzyl-4-[(4-chlorophenyl)methylidene]-2-oxopyrrolidin-3-ylidene]-2-chloroacetate (PubChem CID 11079916) has the molecular formula C21H17Cl2NO3 and a molecular weight of 402.28 g/mol. Its IUPAC name is methyl (2Z)-2-[(4Z)-1-benzyl-4-[(4-chlorophenyl)methylidene]-2-oxopyrrolidin-3-ylidene]-2-chloroacetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(4Z)-1-benzyl-4-[(4-chlorophenyl)methylidene]-2-oxopyrrolidin-3-ylidene]-2-chloroacetate
PubChem CID11079916
Molecular FormulaC21H17Cl2NO3
Molecular Weight402.28 g/mol
Exact Mass401.06
IUPAC Namemethyl (2Z)-2-[(4Z)-1-benzyl-4-[(4-chlorophenyl)methylidene]-2-oxopyrrolidin-3-ylidene]-2-chloroacetate
SMILESCOC(=O)/C(Cl)=C1/C(=O)N(Cc2ccccc2)C/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C21H17Cl2NO3/c1-27-21(26)19(23)18-16(11-14-7-9-17(22)10-8-14)13-24(20(18)25)12-15-5-3-2-4-6-15/h2-11H,12-13H2,1H3/b16-11+,19-18-
InChIKeyCATRLVOGUSQBMI-BDYZYUDZSA-N
XLogP4.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2Z)-2-[(4Z)-1-benzyl-4-[(4-chlorophenyl)methylidene]-2-oxopyrrolidin-3-ylidene]-2-chloroacetate with MolForge

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Related Compounds

(3E,5E)-1-benzyl-3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one
CID 6265878
methyl (Z)-2-benzyl-3-(4-chlorophenyl)prop-2-enoate
CID 134980752
(3Z,5Z)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
CID 6966481
4-[[1-benzyl-5-[[4-(methylcarbamoyl)phenyl]methylidene]-4-oxopiperidin-3-ylidene]methyl]-N-methylbenzamide
CID 76860121
1-benzyl-4-hydroxy-5-oxo-2H-pyrrole-3-carboxylic acid
CID 57484784
(3E)-1-benzyl-3-[(4-fluorophenyl)methylidene]pyrrolidin-2-one
CID 135086172
N-(2-aminophenyl)-4-[[(3E)-3-[(4-chlorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]benzamide
CID 141437009
1-benzyl-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
CID 3586048
(3E,5E)-1-benzyl-3,5-bis[(4-propan-2-ylphenyl)methylidene]piperidin-4-one
CID 2132450
1-benzyl-3,4-dichloro-2H-pyrrol-5-one
CID 22345347
methyl 2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
CID 71625446
(5E)-1-benzyl-5-[(2-methylphenyl)methylidene]-3-phenyl-1,3-diazinane-2,4-dione
CID 102291317

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(4Z)-1-benzyl-4-[(4-chlorophenyl)methylidene]-2-oxopyrrolidin-3-ylidene]-2-chloroacetate?
The IUPAC name of methyl (2Z)-2-[(4Z)-1-benzyl-4-[(4-chlorophenyl)methylidene]-2-oxopyrrolidin-3-ylidene]-2-chloroacetate (CID 11079916) is methyl (2Z)-2-[(4Z)-1-benzyl-4-[(4-chlorophenyl)methylidene]-2-oxopyrrolidin-3-ylidene]-2-chloroacetate.
What is the SMILES notation for methyl (2Z)-2-[(4Z)-1-benzyl-4-[(4-chlorophenyl)methylidene]-2-oxopyrrolidin-3-ylidene]-2-chloroacetate?
The canonical SMILES for methyl (2Z)-2-[(4Z)-1-benzyl-4-[(4-chlorophenyl)methylidene]-2-oxopyrrolidin-3-ylidene]-2-chloroacetate is COC(=O)/C(Cl)=C1/C(=O)N(Cc2ccccc2)C/C1=C\c1ccc(Cl)cc1.
What is the InChIKey of methyl (2Z)-2-[(4Z)-1-benzyl-4-[(4-chlorophenyl)methylidene]-2-oxopyrrolidin-3-ylidene]-2-chloroacetate?
The InChIKey is CATRLVOGUSQBMI-BDYZYUDZSA-N. The full InChI is InChI=1S/C21H17Cl2NO3/c1-27-21(26)19(23)18-16(11-14-7-9-17(22)10-8-14)13-24(20(18)25)12-15-5-3-2-4-6-15/h2-11H,12-13H2,1H3/b16-11+,19-18-.
What are the key properties of methyl (2Z)-2-[(4Z)-1-benzyl-4-[(4-chlorophenyl)methylidene]-2-oxopyrrolidin-3-ylidene]-2-chloroacetate?
methyl (2Z)-2-[(4Z)-1-benzyl-4-[(4-chlorophenyl)methylidene]-2-oxopyrrolidin-3-ylidene]-2-chloroacetate has a molecular weight of 402.28 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(4Z)-1-benzyl-4-[(4-chlorophenyl)methylidene]-2-oxopyrrolidin-3-ylidene]-2-chloroacetate is sourced from PubChem (CID 11079916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).