methyl 2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C33H27ClFN3O5 — CID 177129278

IUPACmethyl 2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(Cc2ccc(-c3cccc(OCc4ccc(Cl)c5ccoc45)n3)cc2F)nc2ccc(C(=O)OC)cc21
InChIInChI=1S/C33H27ClFN3O5/c1-40-15-13-38-29-17-22(33(39)41-2)9-11-28(29)36-30(38)18-20-6-7-21(16-26(20)35)27-4-3-5-31(37-27)43-19-23-8-10-25(34)24-12-14-42-32(23)24/h3-12,14,16-17H,13,15,18-19H2,1-2H3
InChIKeyBYPCVDWOQXDAKK-UHFFFAOYSA-N
MW600.05 g/mol
LogP7.24
Rot. Bonds10

About methyl 2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

methyl 2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 177129278) has the molecular formula C33H27ClFN3O5 and a molecular weight of 600.05 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
PubChem CID177129278
Molecular FormulaC33H27ClFN3O5
Molecular Weight600.05 g/mol
Exact Mass599.16
IUPAC Namemethyl 2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(Cc2ccc(-c3cccc(OCc4ccc(Cl)c5ccoc45)n3)cc2F)nc2ccc(C(=O)OC)cc21
InChIInChI=1S/C33H27ClFN3O5/c1-40-15-13-38-29-17-22(33(39)41-2)9-11-28(29)36-30(38)18-20-6-7-21(16-26(20)35)27-4-3-5-31(37-27)43-19-23-8-10-25(34)24-12-14-42-32(23)24/h3-12,14,16-17H,13,15,18-19H2,1-2H3
InChIKeyBYPCVDWOQXDAKK-UHFFFAOYSA-N
XLogP7.24
TPSA88.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.05
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-fluoro-4-(6-phenacyloxy-2-pyridinyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 159733278
methyl 2-[[4-[6-[(4-chloro-2-methyl-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 177129272
methyl 2-[[4-[6-[(4-carbamoyl-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 161269640
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-(2-phenylethynyl)phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 161220378
methyl 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 159867609
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 162244804
methyl 2-[[4-[6-(dibenzofuran-4-ylmethoxy)-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 177129265
2-[[5-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-3-fluoro-2-pyridinyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 177129242
1-methylazetidine;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-methylbenzimidazole-5-carboxylate
CID 156731273
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 156731179
methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-pyridinyl]oxymethyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 166715616
2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(2-methyl-3-pyridinyl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 170322882

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 177129278) is methyl 2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(Cc2ccc(-c3cccc(OCc4ccc(Cl)c5ccoc45)n3)cc2F)nc2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The InChIKey is BYPCVDWOQXDAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClFN3O5/c1-40-15-13-38-29-17-22(33(39)41-2)9-11-28(29)36-30(38)18-20-6-7-21(16-26(20)35)27-4-3-5-31(37-27)43-19-23-8-10-25(34)24-12-14-42-32(23)24/h3-12,14,16-17H,13,15,18-19H2,1-2H3.
What are the key properties of methyl 2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
methyl 2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 600.05 g/mol, XLogP of 7.24, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[6-[(4-chloro-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 177129278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).