methyl 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-1H-benzimidazole-4-carboxylate

C24H23ClN2O4 — CID 69184599

IUPACmethyl 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(-c3ccc(Cc4cc(Cl)ccc4OCC(C)C)o3)nc12
InChIInChI=1S/C24H23ClN2O4/c1-14(2)13-30-20-9-7-16(25)11-15(20)12-17-8-10-21(31-17)23-26-19-6-4-5-18(22(19)27-23)24(28)29-3/h4-11,14H,12-13H2,1-3H3,(H,26,27)
InChIKeyFYPUXXVPECQSMV-UHFFFAOYSA-N
MW438.91 g/mol
LogP5.89
Rot. Bonds7

About methyl 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-1H-benzimidazole-4-carboxylate

methyl 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-1H-benzimidazole-4-carboxylate (PubChem CID 69184599) has the molecular formula C24H23ClN2O4 and a molecular weight of 438.91 g/mol. Its IUPAC name is methyl 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-1H-benzimidazole-4-carboxylate
PubChem CID69184599
Molecular FormulaC24H23ClN2O4
Molecular Weight438.91 g/mol
Exact Mass438.13
IUPAC Namemethyl 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(-c3ccc(Cc4cc(Cl)ccc4OCC(C)C)o3)nc12
InChIInChI=1S/C24H23ClN2O4/c1-14(2)13-30-20-9-7-16(25)11-15(20)12-17-8-10-21(31-17)23-26-19-6-4-5-18(22(19)27-23)24(28)29-3/h4-11,14H,12-13H2,1-3H3,(H,26,27)
InChIKeyFYPUXXVPECQSMV-UHFFFAOYSA-N
XLogP5.89
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.91
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-1H-benzimidazole-4-carboxylate with MolForge

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Related Compounds

2-[2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-3H-benzimidazol-5-yl]-N,N-dimethylethanamine;dihydrochloride
CID 69241633
methyl 2-(5-bromofuran-2-yl)-1H-benzimidazole-4-carboxylate
CID 113293389
2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 69242772
5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-N-(naphthalen-1-ylmethyl)furan-2-carboxamide
CID 15605048
N-tert-butyl-5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxamide
CID 15605115
methyl 2-[4-chloro-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxylate
CID 67201064
ethyl 5-[(5-chloro-2-hydroxyphenyl)methyl]furan-2-carboxylate;ethyl 5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-carboxylate
CID 158064524
methyl 2-(3,4-dichlorophenyl)-1H-benzimidazole-4-carboxylate
CID 115357533
6-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-1-methyl-2H-imidazo[4,5-f]indazole
CID 59845856
(6-bromo-1H-benzimidazol-2-yl)-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]methanone;hydrochloride
CID 15605585
2-(5-ethylfuran-2-yl)-1H-benzimidazole-4-carboxylic acid
CID 79093987
tert-butyl-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]carbamic acid
CID 69243804

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-1H-benzimidazole-4-carboxylate (CID 69184599) is methyl 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-1H-benzimidazole-4-carboxylate is COC(=O)c1cccc2[nH]c(-c3ccc(Cc4cc(Cl)ccc4OCC(C)C)o3)nc12.
What is the InChIKey of methyl 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-1H-benzimidazole-4-carboxylate?
The InChIKey is FYPUXXVPECQSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O4/c1-14(2)13-30-20-9-7-16(25)11-15(20)12-17-8-10-21(31-17)23-26-19-6-4-5-18(22(19)27-23)24(28)29-3/h4-11,14H,12-13H2,1-3H3,(H,26,27).
What are the key properties of methyl 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-1H-benzimidazole-4-carboxylate?
methyl 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-1H-benzimidazole-4-carboxylate has a molecular weight of 438.91 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 69184599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).