methyl 2-[4-[[2-butyl-4-chloro-5-(2-methoxyethoxymethoxymethyl)imidazol-1-yl]methyl]phenyl]benzoate

C27H33ClN2O5 — CID 15698088

IUPACmethyl 2-[4-[[2-butyl-4-chloro-5-(2-methoxyethoxymethoxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1nc(Cl)c(COCOCCOC)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C27H33ClN2O5/c1-4-5-10-25-29-26(28)24(18-35-19-34-16-15-32-2)30(25)17-20-11-13-21(14-12-20)22-8-6-7-9-23(22)27(31)33-3/h6-9,11-14H,4-5,10,15-19H2,1-3H3
InChIKeyOXINGWAPUCLVLL-UHFFFAOYSA-N
MW501.02 g/mol
LogP5.52
Rot. Bonds14

About methyl 2-[4-[[2-butyl-4-chloro-5-(2-methoxyethoxymethoxymethyl)imidazol-1-yl]methyl]phenyl]benzoate

methyl 2-[4-[[2-butyl-4-chloro-5-(2-methoxyethoxymethoxymethyl)imidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 15698088) has the molecular formula C27H33ClN2O5 and a molecular weight of 501.02 g/mol. Its IUPAC name is methyl 2-[4-[[2-butyl-4-chloro-5-(2-methoxyethoxymethoxymethyl)imidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-butyl-4-chloro-5-(2-methoxyethoxymethoxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
PubChem CID15698088
Molecular FormulaC27H33ClN2O5
Molecular Weight501.02 g/mol
Exact Mass500.21
IUPAC Namemethyl 2-[4-[[2-butyl-4-chloro-5-(2-methoxyethoxymethoxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
SMILESCCCCc1nc(Cl)c(COCOCCOC)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C27H33ClN2O5/c1-4-5-10-25-29-26(28)24(18-35-19-34-16-15-32-2)30(25)17-20-11-13-21(14-12-20)22-8-6-7-9-23(22)27(31)33-3/h6-9,11-14H,4-5,10,15-19H2,1-3H3
InChIKeyOXINGWAPUCLVLL-UHFFFAOYSA-N
XLogP5.52
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.02
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 2-[4-[[2-butyl-4-chloro-5-(2-methoxyethoxymethoxymethyl)imidazol-1-yl]methyl]phenyl]benzoate with MolForge

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Related Compounds

methyl 2-[4-[[2-butyl-4-chloro-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxymethyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 139751042
methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
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2-[4-[[2-butyl-4-chloro-5-[(3-fluorophenyl)methoxymethyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 23661551
2-[4-[[2-butyl-4-chloro-5-(ethoxymethyl)imidazol-1-yl]methyl]phenyl]aniline
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methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 21479036
methyl 2-[6-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1,3-benzoxazol-2-yl]benzoate
CID 139633195
methyl 2-[4-[[2-butyl-4-chloro-5-(cyanomethyl)imidazol-1-yl]methyl]benzoyl]benzoate
CID 19815339
methyl 2-[[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxymethyl]thiophene-3-carboxylate
CID 67817026
N'-amino-2-[4-[[2-butyl-4-chloro-5-[[4-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-butyl-4-chloro-5-(2-methoxyethoxymethoxymethyl)imidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[[2-butyl-4-chloro-5-(2-methoxyethoxymethoxymethyl)imidazol-1-yl]methyl]phenyl]benzoate (CID 15698088) is methyl 2-[4-[[2-butyl-4-chloro-5-(2-methoxyethoxymethoxymethyl)imidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[[2-butyl-4-chloro-5-(2-methoxyethoxymethoxymethyl)imidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[[2-butyl-4-chloro-5-(2-methoxyethoxymethoxymethyl)imidazol-1-yl]methyl]phenyl]benzoate is CCCCc1nc(Cl)c(COCOCCOC)n1Cc1ccc(-c2ccccc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[[2-butyl-4-chloro-5-(2-methoxyethoxymethoxymethyl)imidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is OXINGWAPUCLVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O5/c1-4-5-10-25-29-26(28)24(18-35-19-34-16-15-32-2)30(25)17-20-11-13-21(14-12-20)22-8-6-7-9-23(22)27(31)33-3/h6-9,11-14H,4-5,10,15-19H2,1-3H3.
What are the key properties of methyl 2-[4-[[2-butyl-4-chloro-5-(2-methoxyethoxymethoxymethyl)imidazol-1-yl]methyl]phenyl]benzoate?
methyl 2-[4-[[2-butyl-4-chloro-5-(2-methoxyethoxymethoxymethyl)imidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 501.02 g/mol, XLogP of 5.52, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-butyl-4-chloro-5-(2-methoxyethoxymethoxymethyl)imidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 15698088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).