methyl 2-[2-(1,3-benzodioxol-5-yl)-5-phenyl-1-prop-2-enylimidazol-4-yl]acetate

C22H20N2O4 — CID 132993051

IUPACmethyl 2-[2-(1,3-benzodioxol-5-yl)-5-phenyl-1-prop-2-enylimidazol-4-yl]acetate
SMILESC=CCn1c(-c2ccc3c(c2)OCO3)nc(CC(=O)OC)c1-c1ccccc1
InChIInChI=1S/C22H20N2O4/c1-3-11-24-21(15-7-5-4-6-8-15)17(13-20(25)26-2)23-22(24)16-9-10-18-19(12-16)28-14-27-18/h3-10,12H,1,11,13-14H2,2H3
InChIKeyCTMBVELQNVMRCC-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.85
Rot. Bonds6

About methyl 2-[2-(1,3-benzodioxol-5-yl)-5-phenyl-1-prop-2-enylimidazol-4-yl]acetate

methyl 2-[2-(1,3-benzodioxol-5-yl)-5-phenyl-1-prop-2-enylimidazol-4-yl]acetate (PubChem CID 132993051) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is methyl 2-[2-(1,3-benzodioxol-5-yl)-5-phenyl-1-prop-2-enylimidazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-benzodioxol-5-yl)-5-phenyl-1-prop-2-enylimidazol-4-yl]acetate
PubChem CID132993051
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Namemethyl 2-[2-(1,3-benzodioxol-5-yl)-5-phenyl-1-prop-2-enylimidazol-4-yl]acetate
SMILESC=CCn1c(-c2ccc3c(c2)OCO3)nc(CC(=O)OC)c1-c1ccccc1
InChIInChI=1S/C22H20N2O4/c1-3-11-24-21(15-7-5-4-6-8-15)17(13-20(25)26-2)23-22(24)16-9-10-18-19(12-16)28-14-27-18/h3-10,12H,1,11,13-14H2,2H3
InChIKeyCTMBVELQNVMRCC-UHFFFAOYSA-N
XLogP3.85
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[2-(1,3-benzodioxol-5-yl)-5-phenyl-1-prop-2-enylimidazol-4-yl]acetate with MolForge

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Related Compounds

Ndt-9513727
CID 10210160
N,N-bis(1,3-benzodioxol-5-ylmethyl)-3-butyl-2,5-diphenylimidazol-4-amine
CID 24970311
Methyl 2-(1,3-benzodioxol-5-yl)imidazo[1,2-a]pyridine-6-carboxylate
CID 4318279
N-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1H-benzimidazol-2-amine
CID 3116461
(5-Benzo[1,3]dioxol-5-yl-1-methyl-1H-imidazol-2-yl)-(4-methyl-benzyl)-amine
CID 646935
N-(5-Benzo[1,3]dioxol-5-yl-1-methyl-1H-imidazol-2-yl)-N'-phenethyl-succinamide
CID 651640
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-1H-benzimidazol-2-amine
CID 791420
3-[[[5-(1,3-Benzodioxol-5-yl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
CID 16189263
1,3-benzodioxol-5-yl{1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}methanone
CID 16191313
6-Benzo[1,3]dioxol-5-yl-3-[(butyl-methyl-amino)-methyl]-8-(2-fluoro-benzyl)-2-(4-methoxy-phenyl)-7-methyl-8H-imidazo[1,2-a]pyrimidin-5-one
CID 44309321
6-Benzo[1,3]dioxol-5-yl-8-(2-fluoro-benzyl)-3-({[2-(2-fluoro-phenyl)-ethyl]-methyl-amino}-methyl)-2-(4-methoxy-phenyl)-7-methyl-8H-imidazo[1,2-a]pyrimidin-5-one
CID 44309404
6-Benzo[1,3]dioxol-5-yl-8-(2-fluoro-benzyl)-2-(4-methoxy-phenyl)-7-methyl-3-[(methyl-phenethyl-amino)-methyl]-8H-imidazo[1,2-a]pyrimidin-5-one
CID 44309439

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-benzodioxol-5-yl)-5-phenyl-1-prop-2-enylimidazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-(1,3-benzodioxol-5-yl)-5-phenyl-1-prop-2-enylimidazol-4-yl]acetate (CID 132993051) is methyl 2-[2-(1,3-benzodioxol-5-yl)-5-phenyl-1-prop-2-enylimidazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-(1,3-benzodioxol-5-yl)-5-phenyl-1-prop-2-enylimidazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-(1,3-benzodioxol-5-yl)-5-phenyl-1-prop-2-enylimidazol-4-yl]acetate is C=CCn1c(-c2ccc3c(c2)OCO3)nc(CC(=O)OC)c1-c1ccccc1.
What is the InChIKey of methyl 2-[2-(1,3-benzodioxol-5-yl)-5-phenyl-1-prop-2-enylimidazol-4-yl]acetate?
The InChIKey is CTMBVELQNVMRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-3-11-24-21(15-7-5-4-6-8-15)17(13-20(25)26-2)23-22(24)16-9-10-18-19(12-16)28-14-27-18/h3-10,12H,1,11,13-14H2,2H3.
What are the key properties of methyl 2-[2-(1,3-benzodioxol-5-yl)-5-phenyl-1-prop-2-enylimidazol-4-yl]acetate?
methyl 2-[2-(1,3-benzodioxol-5-yl)-5-phenyl-1-prop-2-enylimidazol-4-yl]acetate has a molecular weight of 376.41 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,3-benzodioxol-5-yl)-5-phenyl-1-prop-2-enylimidazol-4-yl]acetate is sourced from PubChem (CID 132993051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).