ethyl 3-[4-[(3-benzoyl-2H-imidazol-1-yl)methyl]phenyl]-2-methylprop-2-enoate;hydroiodide

C23H25IN2O3 — CID 173425799

IUPACethyl 3-[4-[(3-benzoyl-2H-imidazol-1-yl)methyl]phenyl]-2-methylprop-2-enoate;hydroiodide
SMILESCCOC(=O)C(C)=Cc1ccc(CN2C=CN(C(=O)c3ccccc3)C2)cc1.I
InChIInChI=1S/C23H24N2O3.HI/c1-3-28-23(27)18(2)15-19-9-11-20(12-10-19)16-24-13-14-25(17-24)22(26)21-7-5-4-6-8-21;/h4-15H,3,16-17H2,1-2H3;1H
InChIKeyMXTSNBWNTKDZDC-UHFFFAOYSA-N
MW504.37 g/mol
LogP4.66
Rot. Bonds6

About ethyl 3-[4-[(3-benzoyl-2H-imidazol-1-yl)methyl]phenyl]-2-methylprop-2-enoate;hydroiodide

ethyl 3-[4-[(3-benzoyl-2H-imidazol-1-yl)methyl]phenyl]-2-methylprop-2-enoate;hydroiodide (PubChem CID 173425799) has the molecular formula C23H25IN2O3 and a molecular weight of 504.37 g/mol. Its IUPAC name is ethyl 3-[4-[(3-benzoyl-2H-imidazol-1-yl)methyl]phenyl]-2-methylprop-2-enoate;hydroiodide.

Molecular Properties

Compound Nameethyl 3-[4-[(3-benzoyl-2H-imidazol-1-yl)methyl]phenyl]-2-methylprop-2-enoate;hydroiodide
PubChem CID173425799
Molecular FormulaC23H25IN2O3
Molecular Weight504.37 g/mol
Exact Mass504.09
IUPAC Nameethyl 3-[4-[(3-benzoyl-2H-imidazol-1-yl)methyl]phenyl]-2-methylprop-2-enoate;hydroiodide
SMILESCCOC(=O)C(C)=Cc1ccc(CN2C=CN(C(=O)c3ccccc3)C2)cc1.I
InChIInChI=1S/C23H24N2O3.HI/c1-3-28-23(27)18(2)15-19-9-11-20(12-10-19)16-24-13-14-25(17-24)22(26)21-7-5-4-6-8-21;/h4-15H,3,16-17H2,1-2H3;1H
InChIKeyMXTSNBWNTKDZDC-UHFFFAOYSA-N
XLogP4.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.37
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoate
CID 69301248
ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate
CID 104503609
ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate
CID 104503414
ethyl (E)-3-[4-[(2-chloro-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate
CID 88708255
3-(4-tert-butylphenyl)-2-methylprop-2-enoic acid;ethyl 3-(4-tert-butylphenyl)-2-methylprop-2-enoate
CID 158462256
ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate
CID 154114585
ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate
CID 104503673
benzyl 3-(4-bromophenyl)-2-methylprop-2-enoate
CID 174954080
ethyl (2E,4Z)-2,3-dimethyl-4,5-diphenylpenta-2,4-dienoate
CID 72736843
ethyl (E)-2-benzoyl-3-(4-bromophenyl)prop-2-enoate
CID 5388477
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl (E)-3-[4-[(2-amino-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate
CID 70494338

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(3-benzoyl-2H-imidazol-1-yl)methyl]phenyl]-2-methylprop-2-enoate;hydroiodide?
The IUPAC name of ethyl 3-[4-[(3-benzoyl-2H-imidazol-1-yl)methyl]phenyl]-2-methylprop-2-enoate;hydroiodide (CID 173425799) is ethyl 3-[4-[(3-benzoyl-2H-imidazol-1-yl)methyl]phenyl]-2-methylprop-2-enoate;hydroiodide.
What is the SMILES notation for ethyl 3-[4-[(3-benzoyl-2H-imidazol-1-yl)methyl]phenyl]-2-methylprop-2-enoate;hydroiodide?
The canonical SMILES for ethyl 3-[4-[(3-benzoyl-2H-imidazol-1-yl)methyl]phenyl]-2-methylprop-2-enoate;hydroiodide is CCOC(=O)C(C)=Cc1ccc(CN2C=CN(C(=O)c3ccccc3)C2)cc1.I.
What is the InChIKey of ethyl 3-[4-[(3-benzoyl-2H-imidazol-1-yl)methyl]phenyl]-2-methylprop-2-enoate;hydroiodide?
The InChIKey is MXTSNBWNTKDZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3.HI/c1-3-28-23(27)18(2)15-19-9-11-20(12-10-19)16-24-13-14-25(17-24)22(26)21-7-5-4-6-8-21;/h4-15H,3,16-17H2,1-2H3;1H.
What are the key properties of ethyl 3-[4-[(3-benzoyl-2H-imidazol-1-yl)methyl]phenyl]-2-methylprop-2-enoate;hydroiodide?
ethyl 3-[4-[(3-benzoyl-2H-imidazol-1-yl)methyl]phenyl]-2-methylprop-2-enoate;hydroiodide has a molecular weight of 504.37 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(3-benzoyl-2H-imidazol-1-yl)methyl]phenyl]-2-methylprop-2-enoate;hydroiodide is sourced from PubChem (CID 173425799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).