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

C22H29ClN2O3 — CID 91327949

IUPACmethyl 3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-5-ethyl-2-methylimidazol-4-yl]prop-2-enoate
SMILESCCCCCOc1ccc(Cn2c(C)nc(CC)c2C=CC(=O)OC)c(Cl)c1
InChIInChI=1S/C22H29ClN2O3/c1-5-7-8-13-28-18-10-9-17(19(23)14-18)15-25-16(3)24-20(6-2)21(25)11-12-22(26)27-4/h9-12,14H,5-8,13,15H2,1-4H3
InChIKeyXHYQYYPDNIMQKC-UHFFFAOYSA-N
MW404.94 g/mol
LogP5.21
Rot. Bonds10

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

methyl 3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-5-ethyl-2-methylimidazol-4-yl]prop-2-enoate (PubChem CID 91327949) has the molecular formula C22H29ClN2O3 and a molecular weight of 404.94 g/mol. Its IUPAC name is methyl 3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-5-ethyl-2-methylimidazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-5-ethyl-2-methylimidazol-4-yl]prop-2-enoate
PubChem CID91327949
Molecular FormulaC22H29ClN2O3
Molecular Weight404.94 g/mol
Exact Mass404.19
IUPAC Namemethyl 3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-5-ethyl-2-methylimidazol-4-yl]prop-2-enoate
SMILESCCCCCOc1ccc(Cn2c(C)nc(CC)c2C=CC(=O)OC)c(Cl)c1
InChIInChI=1S/C22H29ClN2O3/c1-5-7-8-13-28-18-10-9-17(19(23)14-18)15-25-16(3)24-20(6-2)21(25)11-12-22(26)27-4/h9-12,14H,5-8,13,15H2,1-4H3
InChIKeyXHYQYYPDNIMQKC-UHFFFAOYSA-N
XLogP5.21
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.94
LogP ≤ 55.21
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'}

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Related Compounds

methyl 3-[3-[(4-bromo-2-chlorophenyl)methyl]-5-chloro-2-methylimidazol-4-yl]prop-2-enoate
CID 90753546
ethyl (E)-3-[5-chloro-3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methylimidazol-4-yl]-2-methylprop-2-enoate
CID 148546275
methyl (E)-3-[5-chloro-3-[(2-chloro-4-phenylphenyl)methyl]-2-methylimidazol-4-yl]prop-2-enoate
CID 148919324
3-[(4-butoxy-2-chlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-5-carboxylic acid
CID 22388248
methyl 3-[5-chloro-3-[(2-chloro-4-iodophenyl)methyl]-2-ethylimidazol-4-yl]prop-2-enoate
CID 90859698
3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methyl-N-(propylsulfamoyl)benzimidazole-5-carboxamide
CID 22508677
methyl 3-[5-chloro-3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methylimidazol-4-yl]prop-2-enoate
CID 91175850
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methyl-N-(propylsulfamoyl)imidazo[4,5-b]pyridine-5-carboxamide
CID 22485077
methyl 3-[5-chloro-3-[[2-chloro-4-(2-phenylethynyl)phenyl]methyl]-2-ethylimidazol-4-yl]prop-2-enoate
CID 91486520
(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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-5-ethyl-2-methylimidazol-4-yl]prop-2-enoate?
The IUPAC name of methyl 3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-5-ethyl-2-methylimidazol-4-yl]prop-2-enoate (CID 91327949) is methyl 3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-5-ethyl-2-methylimidazol-4-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-5-ethyl-2-methylimidazol-4-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-5-ethyl-2-methylimidazol-4-yl]prop-2-enoate is CCCCCOc1ccc(Cn2c(C)nc(CC)c2C=CC(=O)OC)c(Cl)c1.
What is the InChIKey of methyl 3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-5-ethyl-2-methylimidazol-4-yl]prop-2-enoate?
The InChIKey is XHYQYYPDNIMQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O3/c1-5-7-8-13-28-18-10-9-17(19(23)14-18)15-25-16(3)24-20(6-2)21(25)11-12-22(26)27-4/h9-12,14H,5-8,13,15H2,1-4H3.
What are the key properties of methyl 3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-5-ethyl-2-methylimidazol-4-yl]prop-2-enoate?
methyl 3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-5-ethyl-2-methylimidazol-4-yl]prop-2-enoate has a molecular weight of 404.94 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(2-chloro-4-pentoxyphenyl)methyl]-5-ethyl-2-methylimidazol-4-yl]prop-2-enoate is sourced from PubChem (CID 91327949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).