ethyl 2-ethoxy-1-[[4-(2-ethoxy-2-oxo-1-phenylethoxy)phenyl]methyl]benzimidazole-4-carboxylate

C29H30N2O6 — CID 67879050

IUPACethyl 2-ethoxy-1-[[4-(2-ethoxy-2-oxo-1-phenylethoxy)phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2c1nc(OCC)n2Cc1ccc(OC(C(=O)OCC)c2ccccc2)cc1
InChIInChI=1S/C29H30N2O6/c1-4-34-27(32)23-13-10-14-24-25(23)30-29(36-6-3)31(24)19-20-15-17-22(18-16-20)37-26(28(33)35-5-2)21-11-8-7-9-12-21/h7-18,26H,4-6,19H2,1-3H3
InChIKeyYQJGHIIXEQQGBJ-UHFFFAOYSA-N
MW502.57 g/mol
LogP5.34
Rot. Bonds11

About ethyl 2-ethoxy-1-[[4-(2-ethoxy-2-oxo-1-phenylethoxy)phenyl]methyl]benzimidazole-4-carboxylate

ethyl 2-ethoxy-1-[[4-(2-ethoxy-2-oxo-1-phenylethoxy)phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 67879050) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is ethyl 2-ethoxy-1-[[4-(2-ethoxy-2-oxo-1-phenylethoxy)phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethoxy-1-[[4-(2-ethoxy-2-oxo-1-phenylethoxy)phenyl]methyl]benzimidazole-4-carboxylate
PubChem CID67879050
Molecular FormulaC29H30N2O6
Molecular Weight502.57 g/mol
Exact Mass502.21
IUPAC Nameethyl 2-ethoxy-1-[[4-(2-ethoxy-2-oxo-1-phenylethoxy)phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCOC(=O)c1cccc2c1nc(OCC)n2Cc1ccc(OC(C(=O)OCC)c2ccccc2)cc1
InChIInChI=1S/C29H30N2O6/c1-4-34-27(32)23-13-10-14-24-25(23)30-29(36-6-3)31(24)19-20-15-17-22(18-16-20)37-26(28(33)35-5-2)21-11-8-7-9-12-21/h7-18,26H,4-6,19H2,1-3H3
InChIKeyYQJGHIIXEQQGBJ-UHFFFAOYSA-N
XLogP5.34
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-methyl-1-[[4-(2-phenylethenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 140992483
methyl 2-ethoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654710
ethyl 2-(4-methylphenoxy)-2-phenylacetate
CID 103601098
ethyl 2-[4-[[2-butyl-6-(propanoylamino)benzimidazol-1-yl]methyl]phenoxy]-2-phenylacetate
CID 22407466
ethyl 2-(3-methoxyphenoxy)-2-phenylacetate
CID 117065644
ethyl 2-(4-methylsulfanylphenoxy)-2-phenylacetate
CID 106676827
methyl 2-[4-[(2-butyl-6-methyl-4-oxoquinazolin-3-yl)methyl]phenoxy]-2-phenylacetate
CID 15291262
ethyl 2-methyl-1-[(2-nitrophenyl)methyl]benzimidazole-4-carboxylate
CID 150903847
ethyl 2-(3-cyanophenoxy)-2-phenylacetate
CID 103601165
ethyl (2S)-2-(2-oxochromen-7-yl)oxy-2-phenylacetate
CID 2325657
ethyl 5-[(1R)-2-ethoxy-2-oxo-1-phenylethoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 1325291
ethyl 4-benzyl-8-chloro-3-oxoquinoxaline-2-carboxylate
CID 177406428

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-1-[[4-(2-ethoxy-2-oxo-1-phenylethoxy)phenyl]methyl]benzimidazole-4-carboxylate?
The IUPAC name of ethyl 2-ethoxy-1-[[4-(2-ethoxy-2-oxo-1-phenylethoxy)phenyl]methyl]benzimidazole-4-carboxylate (CID 67879050) is ethyl 2-ethoxy-1-[[4-(2-ethoxy-2-oxo-1-phenylethoxy)phenyl]methyl]benzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-ethoxy-1-[[4-(2-ethoxy-2-oxo-1-phenylethoxy)phenyl]methyl]benzimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-ethoxy-1-[[4-(2-ethoxy-2-oxo-1-phenylethoxy)phenyl]methyl]benzimidazole-4-carboxylate is CCOC(=O)c1cccc2c1nc(OCC)n2Cc1ccc(OC(C(=O)OCC)c2ccccc2)cc1.
What is the InChIKey of ethyl 2-ethoxy-1-[[4-(2-ethoxy-2-oxo-1-phenylethoxy)phenyl]methyl]benzimidazole-4-carboxylate?
The InChIKey is YQJGHIIXEQQGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O6/c1-4-34-27(32)23-13-10-14-24-25(23)30-29(36-6-3)31(24)19-20-15-17-22(18-16-20)37-26(28(33)35-5-2)21-11-8-7-9-12-21/h7-18,26H,4-6,19H2,1-3H3.
What are the key properties of ethyl 2-ethoxy-1-[[4-(2-ethoxy-2-oxo-1-phenylethoxy)phenyl]methyl]benzimidazole-4-carboxylate?
ethyl 2-ethoxy-1-[[4-(2-ethoxy-2-oxo-1-phenylethoxy)phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 502.57 g/mol, XLogP of 5.34, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-1-[[4-(2-ethoxy-2-oxo-1-phenylethoxy)phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 67879050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).