ethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate

C40H45FN4O6 — CID 11802820

About ethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate

ethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate (PubChem CID 11802820) has the molecular formula C40H45FN4O6 and a molecular weight of 696.82 g/mol. Its IUPAC name is ethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate
• PubChem CID: 11802820
• Molecular Formula: C40H45FN4O6
• Molecular Weight: 696.82 g/mol
• Exact Mass: 696.33
• IUPAC Name: ethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate
• SMILES: CCOC(=O)CCc1c(OCCCCc2nn[nH]n2)cccc1OCCCOc1cc(OCc2ccccc2)c(-c2ccc(F)cc2)cc1CC
• InChI: InChI=1S/C40H45FN4O6/c1-3-30-26-34(31-17-19-32(41)20-18-31)38(51-28-29-12-6-5-7-13-29)27-37(30)50-25-11-24-49-36-15-10-14-35(33(36)21-22-40(46)47-4-2)48-23-9-8-16-39-42-44-45-43-39/h5-7,10,12-15,17-20,26-27H,3-4,8-9,11,16,21-25,28H2,1-2H3,(H,42,43,44,45)
• InChIKey: OMBHTYWIQXGDSE-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 117.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.82
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate?

The IUPAC name of ethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate (CID 11802820) is ethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate.

What is the SMILES notation for ethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate?

The canonical SMILES for ethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate is CCOC(=O)CCc1c(OCCCCc2nn[nH]n2)cccc1OCCCOc1cc(OCc2ccccc2)c(-c2ccc(F)cc2)cc1CC.

What is the InChIKey of ethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate?

The InChIKey is OMBHTYWIQXGDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45FN4O6/c1-3-30-26-34(31-17-19-32(41)20-18-31)38(51-28-29-12-6-5-7-13-29)27-37(30)50-25-11-24-49-36-15-10-14-35(33(36)21-22-40(46)47-4-2)48-23-9-8-16-39-42-44-45-43-39/h5-7,10,12-15,17-20,26-27H,3-4,8-9,11,16,21-25,28H2,1-2H3,(H,42,43,44,45).

What are the key properties of ethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate?

ethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate has a molecular weight of 696.82 g/mol, XLogP of 7.89, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-6-[4-(2H-tetrazol-5-yl)butoxy]phenyl]propanoate is sourced from PubChem (CID 11802820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).