iodomethyl 2-butyl-5-chloro-3-[[4-[2-(N-iodo-C-methylcarbonimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C24H24ClI2N3O2 — CID 173484752

IUPACiodomethyl 2-butyl-5-chloro-3-[[4-[2-(N-iodo-C-methylcarbonimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
SMILESCCCCc1nc(Cl)c(C(=O)OCI)n1Cc1ccc(-c2ccccc2C(C)=NI)cc1
InChIInChI=1S/C24H24ClI2N3O2/c1-3-4-9-21-28-23(25)22(24(31)32-15-26)30(21)14-17-10-12-18(13-11-17)20-8-6-5-7-19(20)16(2)29-27/h5-8,10-13H,3-4,9,14-15H2,1-2H3
InChIKeyYYOORDCYINKHLS-UHFFFAOYSA-N
MW675.74 g/mol
LogP7.30
Rot. Bonds9

About iodomethyl 2-butyl-5-chloro-3-[[4-[2-(N-iodo-C-methylcarbonimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate

iodomethyl 2-butyl-5-chloro-3-[[4-[2-(N-iodo-C-methylcarbonimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 173484752) has the molecular formula C24H24ClI2N3O2 and a molecular weight of 675.74 g/mol. Its IUPAC name is iodomethyl 2-butyl-5-chloro-3-[[4-[2-(N-iodo-C-methylcarbonimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameiodomethyl 2-butyl-5-chloro-3-[[4-[2-(N-iodo-C-methylcarbonimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
PubChem CID173484752
Molecular FormulaC24H24ClI2N3O2
Molecular Weight675.74 g/mol
Exact Mass674.96
IUPAC Nameiodomethyl 2-butyl-5-chloro-3-[[4-[2-(N-iodo-C-methylcarbonimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
SMILESCCCCc1nc(Cl)c(C(=O)OCI)n1Cc1ccc(-c2ccccc2C(C)=NI)cc1
InChIInChI=1S/C24H24ClI2N3O2/c1-3-4-9-21-28-23(25)22(24(31)32-15-26)30(21)14-17-10-12-18(13-11-17)20-8-6-5-7-19(20)16(2)29-27/h5-8,10-13H,3-4,9,14-15H2,1-2H3
InChIKeyYYOORDCYINKHLS-UHFFFAOYSA-N
XLogP7.30
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.74
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze iodomethyl 2-butyl-5-chloro-3-[[4-[2-(N-iodo-C-methylcarbonimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate with MolForge

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Related Compounds

3-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
CID 143701483
amino-[(Z)-[amino-[2-[4-[[2-butyl-4-chloro-5-[2-(3-oxo-1H-2-benzofuran-1-yl)ethoxycarbonyl]imidazol-1-yl]methyl]phenyl]phenyl]methylidene]amino]azanium
CID 143528067
2-[4-[[2-butyl-5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 10552093
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19963336
propan-2-yloxycarbonyloxymethyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 24748496
potassium;2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;hydride
CID 173358745
3-(3,4-dihydroxyphenyl)propyl 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 57402292
2-butyl-5-chloro-3-[[4-[2-(2-hydroxy-3,4-dioxocyclobuten-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19955588
methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
CID 23661367
methyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 23661550
methyl 3-[[4-[2-(benzylsulfamoyl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
CID 86745955

Frequently Asked Questions

What is the IUPAC name of iodomethyl 2-butyl-5-chloro-3-[[4-[2-(N-iodo-C-methylcarbonimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The IUPAC name of iodomethyl 2-butyl-5-chloro-3-[[4-[2-(N-iodo-C-methylcarbonimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 173484752) is iodomethyl 2-butyl-5-chloro-3-[[4-[2-(N-iodo-C-methylcarbonimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate.
What is the SMILES notation for iodomethyl 2-butyl-5-chloro-3-[[4-[2-(N-iodo-C-methylcarbonimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The canonical SMILES for iodomethyl 2-butyl-5-chloro-3-[[4-[2-(N-iodo-C-methylcarbonimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCCc1nc(Cl)c(C(=O)OCI)n1Cc1ccc(-c2ccccc2C(C)=NI)cc1.
What is the InChIKey of iodomethyl 2-butyl-5-chloro-3-[[4-[2-(N-iodo-C-methylcarbonimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The InChIKey is YYOORDCYINKHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClI2N3O2/c1-3-4-9-21-28-23(25)22(24(31)32-15-26)30(21)14-17-10-12-18(13-11-17)20-8-6-5-7-19(20)16(2)29-27/h5-8,10-13H,3-4,9,14-15H2,1-2H3.
What are the key properties of iodomethyl 2-butyl-5-chloro-3-[[4-[2-(N-iodo-C-methylcarbonimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
iodomethyl 2-butyl-5-chloro-3-[[4-[2-(N-iodo-C-methylcarbonimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 675.74 g/mol, XLogP of 7.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethyl 2-butyl-5-chloro-3-[[4-[2-(N-iodo-C-methylcarbonimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 173484752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).