2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C30H28ClFN2O4 — CID 175482117

About 2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175482117) has the molecular formula C30H28ClFN2O4 and a molecular weight of 535.02 g/mol. Its IUPAC name is 2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 175482117
• Molecular Formula: C30H28ClFN2O4
• Molecular Weight: 535.02 g/mol
• Exact Mass: 534.17
• IUPAC Name: 2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CC3CCc4ccc(OCc5ccc(Cl)cc5F)cc4C3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C30H28ClFN2O4/c31-23-6-3-21(26(32)15-23)17-38-24-7-4-19-2-1-18(11-22(19)13-24)12-29-33-27-8-5-20(30(35)36)14-28(27)34(29)16-25-9-10-37-25/h3-8,13-15,18,25H,1-2,9-12,16-17H2,(H,35,36)
• InChIKey: VJEBEZRTBMGHKX-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.02
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175482117) is 2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CC3CCc4ccc(OCc5ccc(Cl)cc5F)cc4C3)n(CC3CCO3)c2c1.

What is the InChIKey of 2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is VJEBEZRTBMGHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN2O4/c31-23-6-3-21(26(32)15-23)17-38-24-7-4-19-2-1-18(11-22(19)13-24)12-29-33-27-8-5-20(30(35)36)14-28(27)34(29)16-25-9-10-37-25/h3-8,13-15,18,25H,1-2,9-12,16-17H2,(H,35,36).

What are the key properties of 2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 535.02 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[(4-chloro-2-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175482117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).