2-[[4-(2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-yl)-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C35H29ClF2N2O5 — CID 156813749

About 2-[[4-(2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-yl)-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-[[4-(2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-yl)-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 156813749) has the molecular formula C35H29ClF2N2O5 and a molecular weight of 631.08 g/mol. Its IUPAC name is 2-[[4-(2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-yl)-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-(2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-yl)-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 156813749
• Molecular Formula: C35H29ClF2N2O5
• Molecular Weight: 631.08 g/mol
• Exact Mass: 630.17
• IUPAC Name: 2-[[4-(2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-yl)-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• SMILES: COCCn1c(Cc2c(F)cc(-c3cccc4c3OC3(CCCCc5cc(Cl)ccc53)O4)cc2F)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C35H29ClF2N2O5/c1-43-14-13-40-30-18-21(34(41)42)8-11-29(30)39-32(40)19-25-27(37)16-22(17-28(25)38)24-6-4-7-31-33(24)45-35(44-31)12-3-2-5-20-15-23(36)9-10-26(20)35/h4,6-11,15-18H,2-3,5,12-14,19H2,1H3,(H,41,42)
• InChIKey: WBASYLXDTVXYER-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 82.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.08
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-yl)-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-(2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-yl)-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 156813749) is 2-[[4-(2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-yl)-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-(2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-yl)-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-(2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-yl)-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(Cc2c(F)cc(-c3cccc4c3OC3(CCCCc5cc(Cl)ccc53)O4)cc2F)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 2-[[4-(2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-yl)-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The InChIKey is WBASYLXDTVXYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29ClF2N2O5/c1-43-14-13-40-30-18-21(34(41)42)8-11-29(30)39-32(40)19-25-27(37)16-22(17-28(25)38)24-6-4-7-31-33(24)45-35(44-31)12-3-2-5-20-15-23(36)9-10-26(20)35/h4,6-11,15-18H,2-3,5,12-14,19H2,1H3,(H,41,42).

What are the key properties of 2-[[4-(2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-yl)-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

2-[[4-(2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-yl)-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 631.08 g/mol, XLogP of 7.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2'-chlorospiro[1,3-benzodioxole-2,5'-6,7,8,9-tetrahydrobenzo[7]annulene]-4-yl)-2,6-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 156813749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).