1-propanoyloxyethyl 2-cyclopropyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate

C50H41N5O5 — CID 57046690

About 1-propanoyloxyethyl 2-cyclopropyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate

1-propanoyloxyethyl 2-cyclopropyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate (PubChem CID 57046690) has the molecular formula C50H41N5O5 and a molecular weight of 791.91 g/mol. Its IUPAC name is 1-propanoyloxyethyl 2-cyclopropyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate.

Molecular Properties

• Compound Name: 1-propanoyloxyethyl 2-cyclopropyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate
• PubChem CID: 57046690
• Molecular Formula: C50H41N5O5
• Molecular Weight: 791.91 g/mol
• Exact Mass: 791.31
• IUPAC Name: 1-propanoyloxyethyl 2-cyclopropyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate
• SMILES: CCC(=O)OC(C)OC(=O)c1c(Oc2ccc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)c(C2CC2)nc2ccccc12
• InChI: InChI=1S/C50H41N5O5/c1-3-44(56)58-33(2)59-49(57)45-42-25-15-16-26-43(42)51-46(35-27-28-35)47(45)60-39-31-29-34(30-32-39)40-23-13-14-24-41(40)48-52-54-55(53-48)50(36-17-7-4-8-18-36,37-19-9-5-10-20-37)38-21-11-6-12-22-38/h4-26,29-33,35H,3,27-28H2,1-2H3
• InChIKey: ZZOUAMWQVUZZQL-UHFFFAOYSA-N
• XLogP: 10.52
• TPSA: 118.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.91
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-propanoyloxyethyl 2-cyclopropyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate?

The IUPAC name of 1-propanoyloxyethyl 2-cyclopropyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate (CID 57046690) is 1-propanoyloxyethyl 2-cyclopropyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate.

What is the SMILES notation for 1-propanoyloxyethyl 2-cyclopropyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate?

The canonical SMILES for 1-propanoyloxyethyl 2-cyclopropyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate is CCC(=O)OC(C)OC(=O)c1c(Oc2ccc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)c(C2CC2)nc2ccccc12.

What is the InChIKey of 1-propanoyloxyethyl 2-cyclopropyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate?

The InChIKey is ZZOUAMWQVUZZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41N5O5/c1-3-44(56)58-33(2)59-49(57)45-42-25-15-16-26-43(42)51-46(35-27-28-35)47(45)60-39-31-29-34(30-32-39)40-23-13-14-24-41(40)48-52-54-55(53-48)50(36-17-7-4-8-18-36,37-19-9-5-10-20-37)38-21-11-6-12-22-38/h4-26,29-33,35H,3,27-28H2,1-2H3.

What are the key properties of 1-propanoyloxyethyl 2-cyclopropyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate?

1-propanoyloxyethyl 2-cyclopropyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate has a molecular weight of 791.91 g/mol, XLogP of 10.52, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-propanoyloxyethyl 2-cyclopropyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenoxy]quinoline-4-carboxylate is sourced from PubChem (CID 57046690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).