(E)-2-benzyl-3-[3-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate

C21H17Cl2N2O2- — CID 21198600

IUPAC(E)-2-benzyl-3-[3-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate
SMILESCc1ncc(/C=C(\Cc2ccccc2)C(=O)[O-])n1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H18Cl2N2O2/c1-14-24-12-19(25(14)13-16-7-8-18(22)11-20(16)23)10-17(21(26)27)9-15-5-3-2-4-6-15/h2-8,10-12H,9,13H2,1H3,(H,26,27)/p-1/b17-10+
InChIKeyHAFREERNPUBPSX-LICLKQGHSA-M
MW400.29 g/mol
LogP3.92
Rot. Bonds6

About (E)-2-benzyl-3-[3-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate

(E)-2-benzyl-3-[3-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate (PubChem CID 21198600) has the molecular formula C21H17Cl2N2O2- and a molecular weight of 400.29 g/mol. Its IUPAC name is (E)-2-benzyl-3-[3-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name(E)-2-benzyl-3-[3-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate
PubChem CID21198600
Molecular FormulaC21H17Cl2N2O2-
Molecular Weight400.29 g/mol
Exact Mass399.07
IUPAC Name(E)-2-benzyl-3-[3-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate
SMILESCc1ncc(/C=C(\Cc2ccccc2)C(=O)[O-])n1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H18Cl2N2O2/c1-14-24-12-19(25(14)13-16-7-8-18(22)11-20(16)23)10-17(21(26)27)9-15-5-3-2-4-6-15/h2-8,10-12H,9,13H2,1H3,(H,26,27)/p-1/b17-10+
InChIKeyHAFREERNPUBPSX-LICLKQGHSA-M
XLogP3.92
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-benzyl-3-[3-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate?
The IUPAC name of (E)-2-benzyl-3-[3-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate (CID 21198600) is (E)-2-benzyl-3-[3-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate.
What is the SMILES notation for (E)-2-benzyl-3-[3-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate?
The canonical SMILES for (E)-2-benzyl-3-[3-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate is Cc1ncc(/C=C(\Cc2ccccc2)C(=O)[O-])n1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-2-benzyl-3-[3-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate?
The InChIKey is HAFREERNPUBPSX-LICLKQGHSA-M. The full InChI is InChI=1S/C21H18Cl2N2O2/c1-14-24-12-19(25(14)13-16-7-8-18(22)11-20(16)23)10-17(21(26)27)9-15-5-3-2-4-6-15/h2-8,10-12H,9,13H2,1H3,(H,26,27)/p-1/b17-10+.
What are the key properties of (E)-2-benzyl-3-[3-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate?
(E)-2-benzyl-3-[3-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate has a molecular weight of 400.29 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzyl-3-[3-[(2,4-dichlorophenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate is sourced from PubChem (CID 21198600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).