3-[4-(1,3-benzodioxol-5-yl)-5-(2,5-dichlorophenyl)-1H-imidazol-2-yl]-2-(3-methylphenyl)prop-2-enoic acid

C26H18Cl2N2O4 — CID 69308289

IUPAC3-[4-(1,3-benzodioxol-5-yl)-5-(2,5-dichlorophenyl)-1H-imidazol-2-yl]-2-(3-methylphenyl)prop-2-enoic acid
SMILESCc1cccc(C(=Cc2nc(-c3ccc4c(c3)OCO4)c(-c3cc(Cl)ccc3Cl)[nH]2)C(=O)O)c1
InChIInChI=1S/C26H18Cl2N2O4/c1-14-3-2-4-15(9-14)18(26(31)32)12-23-29-24(16-5-8-21-22(10-16)34-13-33-21)25(30-23)19-11-17(27)6-7-20(19)28/h2-12H,13H2,1H3,(H,29,30)(H,31,32)
InChIKeyLKIBBQNUBNFUAV-UHFFFAOYSA-N
MW493.35 g/mol
LogP6.71
Rot. Bonds5

About 3-[4-(1,3-benzodioxol-5-yl)-5-(2,5-dichlorophenyl)-1H-imidazol-2-yl]-2-(3-methylphenyl)prop-2-enoic acid

3-[4-(1,3-benzodioxol-5-yl)-5-(2,5-dichlorophenyl)-1H-imidazol-2-yl]-2-(3-methylphenyl)prop-2-enoic acid (PubChem CID 69308289) has the molecular formula C26H18Cl2N2O4 and a molecular weight of 493.35 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)-5-(2,5-dichlorophenyl)-1H-imidazol-2-yl]-2-(3-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-yl)-5-(2,5-dichlorophenyl)-1H-imidazol-2-yl]-2-(3-methylphenyl)prop-2-enoic acid
PubChem CID69308289
Molecular FormulaC26H18Cl2N2O4
Molecular Weight493.35 g/mol
Exact Mass492.06
IUPAC Name3-[4-(1,3-benzodioxol-5-yl)-5-(2,5-dichlorophenyl)-1H-imidazol-2-yl]-2-(3-methylphenyl)prop-2-enoic acid
SMILESCc1cccc(C(=Cc2nc(-c3ccc4c(c3)OCO4)c(-c3cc(Cl)ccc3Cl)[nH]2)C(=O)O)c1
InChIInChI=1S/C26H18Cl2N2O4/c1-14-3-2-4-15(9-14)18(26(31)32)12-23-29-24(16-5-8-21-22(10-16)34-13-33-21)25(30-23)19-11-17(27)6-7-20(19)28/h2-12H,13H2,1H3,(H,29,30)(H,31,32)
InChIKeyLKIBBQNUBNFUAV-UHFFFAOYSA-N
XLogP6.71
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.35
LogP ≤ 56.71
H-Bond Donors ≤ 52
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 3-[4-(1,3-benzodioxol-5-yl)-5-(2,5-dichlorophenyl)-1H-imidazol-2-yl]-2-(3-methylphenyl)prop-2-enoic acid?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-5-(2,5-dichlorophenyl)-1H-imidazol-2-yl]-2-(3-methylphenyl)prop-2-enoic acid (CID 69308289) is 3-[4-(1,3-benzodioxol-5-yl)-5-(2,5-dichlorophenyl)-1H-imidazol-2-yl]-2-(3-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yl)-5-(2,5-dichlorophenyl)-1H-imidazol-2-yl]-2-(3-methylphenyl)prop-2-enoic acid?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)-5-(2,5-dichlorophenyl)-1H-imidazol-2-yl]-2-(3-methylphenyl)prop-2-enoic acid is Cc1cccc(C(=Cc2nc(-c3ccc4c(c3)OCO4)c(-c3cc(Cl)ccc3Cl)[nH]2)C(=O)O)c1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yl)-5-(2,5-dichlorophenyl)-1H-imidazol-2-yl]-2-(3-methylphenyl)prop-2-enoic acid?
The InChIKey is LKIBBQNUBNFUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2N2O4/c1-14-3-2-4-15(9-14)18(26(31)32)12-23-29-24(16-5-8-21-22(10-16)34-13-33-21)25(30-23)19-11-17(27)6-7-20(19)28/h2-12H,13H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 3-[4-(1,3-benzodioxol-5-yl)-5-(2,5-dichlorophenyl)-1H-imidazol-2-yl]-2-(3-methylphenyl)prop-2-enoic acid?
3-[4-(1,3-benzodioxol-5-yl)-5-(2,5-dichlorophenyl)-1H-imidazol-2-yl]-2-(3-methylphenyl)prop-2-enoic acid has a molecular weight of 493.35 g/mol, XLogP of 6.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-yl)-5-(2,5-dichlorophenyl)-1H-imidazol-2-yl]-2-(3-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 69308289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).