3-[2-[[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]methyl]tetrazol-5-yl]-6-hydroxy-1H-quinolin-2-one

C29H27N7O4 — CID 135574119

About 3-[2-[[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]methyl]tetrazol-5-yl]-6-hydroxy-1H-quinolin-2-one

3-[2-[[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]methyl]tetrazol-5-yl]-6-hydroxy-1H-quinolin-2-one (PubChem CID 135574119) has the molecular formula C29H27N7O4 and a molecular weight of 537.58 g/mol. Its IUPAC name is 3-[2-[[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]methyl]tetrazol-5-yl]-6-hydroxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[2-[[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]methyl]tetrazol-5-yl]-6-hydroxy-1H-quinolin-2-one
• PubChem CID: 135574119
• Molecular Formula: C29H27N7O4
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.21
• IUPAC Name: 3-[2-[[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]methyl]tetrazol-5-yl]-6-hydroxy-1H-quinolin-2-one
• SMILES: CCOCCn1c(COc2ccc(Cn3nnc(-c4cc5cc(O)ccc5[nH]c4=O)n3)cc2)nc2ccccc21
• InChI: InChI=1S/C29H27N7O4/c1-2-39-14-13-35-26-6-4-3-5-25(26)30-27(35)18-40-22-10-7-19(8-11-22)17-36-33-28(32-34-36)23-16-20-15-21(37)9-12-24(20)31-29(23)38/h3-12,15-16,37H,2,13-14,17-18H2,1H3,(H,31,38)
• InChIKey: AAHBXZJCVZFZJJ-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 132.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]methyl]tetrazol-5-yl]-6-hydroxy-1H-quinolin-2-one?

The IUPAC name of 3-[2-[[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]methyl]tetrazol-5-yl]-6-hydroxy-1H-quinolin-2-one (CID 135574119) is 3-[2-[[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]methyl]tetrazol-5-yl]-6-hydroxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[2-[[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]methyl]tetrazol-5-yl]-6-hydroxy-1H-quinolin-2-one?

The canonical SMILES for 3-[2-[[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]methyl]tetrazol-5-yl]-6-hydroxy-1H-quinolin-2-one is CCOCCn1c(COc2ccc(Cn3nnc(-c4cc5cc(O)ccc5[nH]c4=O)n3)cc2)nc2ccccc21.

What is the InChIKey of 3-[2-[[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]methyl]tetrazol-5-yl]-6-hydroxy-1H-quinolin-2-one?

The InChIKey is AAHBXZJCVZFZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O4/c1-2-39-14-13-35-26-6-4-3-5-25(26)30-27(35)18-40-22-10-7-19(8-11-22)17-36-33-28(32-34-36)23-16-20-15-21(37)9-12-24(20)31-29(23)38/h3-12,15-16,37H,2,13-14,17-18H2,1H3,(H,31,38).

What are the key properties of 3-[2-[[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]methyl]tetrazol-5-yl]-6-hydroxy-1H-quinolin-2-one?

3-[2-[[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]methyl]tetrazol-5-yl]-6-hydroxy-1H-quinolin-2-one has a molecular weight of 537.58 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]methoxy]phenyl]methyl]tetrazol-5-yl]-6-hydroxy-1H-quinolin-2-one is sourced from PubChem (CID 135574119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).