ethyl (E)-3-[5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-2-methylprop-2-enoate

C22H28Cl2N2O3 — CID 148546275

IUPACethyl (E)-3-[5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-2-methylprop-2-enoate
SMILESCCCCCOc1ccc(Cn2c(C)nc(Cl)c2/C=C(\C)C(=O)OCC)c(Cl)c1
InChIInChI=1S/C22H28Cl2N2O3/c1-5-7-8-11-29-18-10-9-17(19(23)13-18)14-26-16(4)25-21(24)20(26)12-15(3)22(27)28-6-2/h9-10,12-13H,5-8,11,14H2,1-4H3/b15-12+
InChIKeyRQJDHTQOVOIVPL-NTCAYCPXSA-N
MW439.38 g/mol
LogP6.08
Rot. Bonds10

About ethyl (E)-3-[5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-2-methylprop-2-enoate

ethyl (E)-3-[5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-2-methylprop-2-enoate (PubChem CID 148546275) has the molecular formula C22H28Cl2N2O3 and a molecular weight of 439.38 g/mol. Its IUPAC name is ethyl (E)-3-[5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-2-methylprop-2-enoate
PubChem CID148546275
Molecular FormulaC22H28Cl2N2O3
Molecular Weight439.38 g/mol
Exact Mass438.15
IUPAC Nameethyl (E)-3-[5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-2-methylprop-2-enoate
SMILESCCCCCOc1ccc(Cn2c(C)nc(Cl)c2/C=C(\C)C(=O)OCC)c(Cl)c1
InChIInChI=1S/C22H28Cl2N2O3/c1-5-7-8-11-29-18-10-9-17(19(23)13-18)14-26-16(4)25-21(24)20(26)12-15(3)22(27)28-6-2/h9-10,12-13H,5-8,11,14H2,1-4H3/b15-12+
InChIKeyRQJDHTQOVOIVPL-NTCAYCPXSA-N
XLogP6.08
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.38
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-5-ethyl-2-methylimidazol-4-yl]prop-2-enoate
CID 91327949
3-[(4-butoxy-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 22388248
3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methyl-N-(propylsulfamoyl)benzimidazole-5-carboxamide
CID 22508677
3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methyl-N-(propylsulfamoyl)imidazo[4,5-b]pyridine-5-carboxamide
CID 22485077
methyl 3-[3-[(4-bromo-2-chlorophenyl)methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate
CID 90753546
(E)-2-benzyl-3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-N-[(E)-2-phenylethenyl]sulfonylprop-2-enamide
CID 22058655
methyl 3-[(2-chloro-4-ethoxyphenyl)methyl]-2,7-dimethylimidazo[4,5-b]pyridine-5-carboxylate
CID 22388000
ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate
CID 154114585
methyl (E)-3-[5-chloro-3-[(2-chloro-4-phenylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate
CID 148919324
2-chloro-1-ethyl-4-propoxybenzene
CID 21064447
ethyl 3-(3-butoxy-4-iodophenyl)-2-methylprop-2-enoate
CID 91243702
ethyl 3-[[2-chloro-4-[methyl(pentyl)amino]phenyl]methyl]-2-methylbenzimidazole-5-carboxylate
CID 22508782

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-2-methylprop-2-enoate (CID 148546275) is ethyl (E)-3-[5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-2-methylprop-2-enoate is CCCCCOc1ccc(Cn2c(C)nc(Cl)c2/C=C(\C)C(=O)OCC)c(Cl)c1.
What is the InChIKey of ethyl (E)-3-[5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-2-methylprop-2-enoate?
The InChIKey is RQJDHTQOVOIVPL-NTCAYCPXSA-N. The full InChI is InChI=1S/C22H28Cl2N2O3/c1-5-7-8-11-29-18-10-9-17(19(23)13-18)14-26-16(4)25-21(24)20(26)12-15(3)22(27)28-6-2/h9-10,12-13H,5-8,11,14H2,1-4H3/b15-12+.
What are the key properties of ethyl (E)-3-[5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-2-methylprop-2-enoate?
ethyl (E)-3-[5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-2-methylprop-2-enoate has a molecular weight of 439.38 g/mol, XLogP of 6.08, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-2-methylprop-2-enoate is sourced from PubChem (CID 148546275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).