3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-naphthalen-1-ylbenzoic acid

C38H32N6O3 — CID 6483202

IUPAC3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-naphthalen-1-ylbenzoic acid
SMILESO=C(O)c1ccc(-c2cccc3ccccc23)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C38H32N6O3/c45-38(46)27-15-19-32(33-12-6-8-24-7-4-5-11-31(24)33)28(21-27)23-47-30-17-13-25(14-18-30)37-39-34-22-26(36-40-42-43-41-36)16-20-35(34)44(37)29-9-2-1-3-10-29/h4-8,11-22,29H,1-3,9-10,23H2,(H,45,46)(H,40,41,42,43)
InChIKeyKWUSYDDABXEJJH-UHFFFAOYSA-N
MW620.71 g/mol
LogP8.49
Rot. Bonds8

About 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-naphthalen-1-ylbenzoic acid

3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-naphthalen-1-ylbenzoic acid (PubChem CID 6483202) has the molecular formula C38H32N6O3 and a molecular weight of 620.71 g/mol. Its IUPAC name is 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-naphthalen-1-ylbenzoic acid.

Molecular Properties

Compound Name3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-naphthalen-1-ylbenzoic acid
PubChem CID6483202
Molecular FormulaC38H32N6O3
Molecular Weight620.71 g/mol
Exact Mass620.25
IUPAC Name3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-naphthalen-1-ylbenzoic acid
SMILESO=C(O)c1ccc(-c2cccc3ccccc23)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C38H32N6O3/c45-38(46)27-15-19-32(33-12-6-8-24-7-4-5-11-31(24)33)28(21-27)23-47-30-17-13-25(14-18-30)37-39-34-22-26(36-40-42-43-41-36)16-20-35(34)44(37)29-9-2-1-3-10-29/h4-8,11-22,29H,1-3,9-10,23H2,(H,45,46)(H,40,41,42,43)
InChIKeyKWUSYDDABXEJJH-UHFFFAOYSA-N
XLogP8.49
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.71
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-naphthalen-1-ylbenzoic acid?
The IUPAC name of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-naphthalen-1-ylbenzoic acid (CID 6483202) is 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-naphthalen-1-ylbenzoic acid.
What is the SMILES notation for 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-naphthalen-1-ylbenzoic acid?
The canonical SMILES for 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-naphthalen-1-ylbenzoic acid is O=C(O)c1ccc(-c2cccc3ccccc23)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1.
What is the InChIKey of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-naphthalen-1-ylbenzoic acid?
The InChIKey is KWUSYDDABXEJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N6O3/c45-38(46)27-15-19-32(33-12-6-8-24-7-4-5-11-31(24)33)28(21-27)23-47-30-17-13-25(14-18-30)37-39-34-22-26(36-40-42-43-41-36)16-20-35(34)44(37)29-9-2-1-3-10-29/h4-8,11-22,29H,1-3,9-10,23H2,(H,45,46)(H,40,41,42,43).
What are the key properties of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-naphthalen-1-ylbenzoic acid?
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-naphthalen-1-ylbenzoic acid has a molecular weight of 620.71 g/mol, XLogP of 8.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-naphthalen-1-ylbenzoic acid is sourced from PubChem (CID 6483202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).