2-ethyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid

C44H35N5O3 — CID 23298239

About 2-ethyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid

2-ethyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid (PubChem CID 23298239) has the molecular formula C44H35N5O3 and a molecular weight of 681.80 g/mol. Its IUPAC name is 2-ethyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-ethyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid
• PubChem CID: 23298239
• Molecular Formula: C44H35N5O3
• Molecular Weight: 681.80 g/mol
• Exact Mass: 681.27
• IUPAC Name: 2-ethyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid
• SMILES: CCc1nc2ccccc2c(C(=O)O)c1Oc1ccc(-c2ccccc2C2=NNN(C(c3ccccc3)(c3ccccc3)c3ccccc3)N2)cc1
• InChI: InChI=1S/C44H35N5O3/c1-2-38-41(40(43(50)51)37-24-14-15-25-39(37)45-38)52-34-28-26-30(27-29-34)35-22-12-13-23-36(35)42-46-48-49(47-42)44(31-16-6-3-7-17-31,32-18-8-4-9-19-32)33-20-10-5-11-21-33/h3-29,48H,2H2,1H3,(H,46,47)(H,50,51)
• InChIKey: VNLHFFJQAYVHRB-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 99.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.80
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid?

The IUPAC name of 2-ethyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid (CID 23298239) is 2-ethyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid.

What is the SMILES notation for 2-ethyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid?

The canonical SMILES for 2-ethyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid is CCc1nc2ccccc2c(C(=O)O)c1Oc1ccc(-c2ccccc2C2=NNN(C(c3ccccc3)(c3ccccc3)c3ccccc3)N2)cc1.

What is the InChIKey of 2-ethyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid?

The InChIKey is VNLHFFJQAYVHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35N5O3/c1-2-38-41(40(43(50)51)37-24-14-15-25-39(37)45-38)52-34-28-26-30(27-29-34)35-22-12-13-23-36(35)42-46-48-49(47-42)44(31-16-6-3-7-17-31,32-18-8-4-9-19-32)33-20-10-5-11-21-33/h3-29,48H,2H2,1H3,(H,46,47)(H,50,51).

What are the key properties of 2-ethyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid?

2-ethyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid has a molecular weight of 681.80 g/mol, XLogP of 8.93, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-3-[4-[2-(2-trityl-1,3-dihydrotetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylic acid is sourced from PubChem (CID 23298239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).