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

C35H29ClFN3O5 — CID 177129272

About 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

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 (PubChem CID 177129272) has the molecular formula C35H29ClFN3O5 and a molecular weight of 626.08 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 177129272
• Molecular Formula: C35H29ClFN3O5
• Molecular Weight: 626.08 g/mol
• Exact Mass: 625.18
• IUPAC Name: 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
• SMILES: COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)c6cc(C)oc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C35H29ClFN3O5/c1-20-14-26-27(36)10-8-24(34(26)45-20)19-44-33-5-3-4-29(39-33)22-7-6-21(28(37)15-22)17-32-38-30-11-9-23(35(41)42-2)16-31(30)40(32)18-25-12-13-43-25/h3-11,14-16,25H,12-13,17-19H2,1-2H3/t25-/m0/s1
• InChIKey: BHNOAKYSVSCKOD-VWLOTQADSA-N
• XLogP: 7.69
• TPSA: 88.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.08
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)c6cc(C)oc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 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?

The InChIKey is BHNOAKYSVSCKOD-VWLOTQADSA-N. The full InChI is InChI=1S/C35H29ClFN3O5/c1-20-14-26-27(36)10-8-24(34(26)45-20)19-44-33-5-3-4-29(39-33)22-7-6-21(28(37)15-22)17-32-38-30-11-9-23(35(41)42-2)16-31(30)40(32)18-25-12-13-43-25/h3-11,14-16,25H,12-13,17-19H2,1-2H3/t25-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 626.08 g/mol, XLogP of 7.69, 9 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-2-methyl-1-benzofuran-7-yl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 177129272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).