methyl 2-[3-[3-(2-ethyl-4-ethynyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(2H-triazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate

C74H77N3O12 — CID 158646471

About methyl 2-[3-[3-(2-ethyl-4-ethynyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(2H-triazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate

methyl 2-[3-[3-(2-ethyl-4-ethynyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(2H-triazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate (PubChem CID 158646471) has the molecular formula C74H77N3O12 and a molecular weight of 1200.44 g/mol. Its IUPAC name is methyl 2-[3-[3-(2-ethyl-4-ethynyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(2H-triazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate.

Molecular Properties

• Compound Name: methyl 2-[3-[3-(2-ethyl-4-ethynyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(2H-triazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate
• PubChem CID: 158646471
• Molecular Formula: C74H77N3O12
• Molecular Weight: 1200.44 g/mol
• Exact Mass: 1199.55
• IUPAC Name: methyl 2-[3-[3-(2-ethyl-4-ethynyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(2H-triazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate
• SMILES: C#Cc1cc(CC)c(OCCCOc2cccc(Oc3ccccc3C(=O)OC)c2CCC)cc1OCc1ccccc1.CCCc1c(OCCCOc2cc(OCc3ccccc3)c(-c3cn[nH]n3)cc2CC)cccc1Oc1ccccc1C(=O)OC
• InChI: InChI=1S/C37H39N3O6.C37H38O6/c1-4-13-28-32(18-11-19-33(28)46-34-17-10-9-16-29(34)37(41)42-3)43-20-12-21-44-35-23-36(45-25-26-14-7-6-8-15-26)30(22-27(35)5-2)31-24-38-40-39-31;1-5-15-30-32(20-13-21-33(30)43-34-19-12-11-18-31(34)37(38)39-4)40-22-14-23-41-35-25-36(29(7-3)24-28(35)6-2)42-26-27-16-9-8-10-17-27/h6-11,14-19,22-24H,4-5,12-13,20-21,25H2,1-3H3,(H,38,39,40);3,8-13,16-21,24-25H,5-6,14-15,22-23,26H2,1-2,4H3
• InChIKey: IBAMKZOALRIVQD-UHFFFAOYSA-N
• XLogP: 16.18
• TPSA: 168.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1200.44
LogP ≤ 5	16.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[3-(2-ethyl-4-ethynyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(2H-triazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate?

The IUPAC name of methyl 2-[3-[3-(2-ethyl-4-ethynyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(2H-triazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate (CID 158646471) is methyl 2-[3-[3-(2-ethyl-4-ethynyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(2H-triazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate.

What is the SMILES notation for methyl 2-[3-[3-(2-ethyl-4-ethynyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(2H-triazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate?

The canonical SMILES for methyl 2-[3-[3-(2-ethyl-4-ethynyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(2H-triazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate is C#Cc1cc(CC)c(OCCCOc2cccc(Oc3ccccc3C(=O)OC)c2CCC)cc1OCc1ccccc1.CCCc1c(OCCCOc2cc(OCc3ccccc3)c(-c3cn[nH]n3)cc2CC)cccc1Oc1ccccc1C(=O)OC.

What is the InChIKey of methyl 2-[3-[3-(2-ethyl-4-ethynyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(2H-triazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate?

The InChIKey is IBAMKZOALRIVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O6.C37H38O6/c1-4-13-28-32(18-11-19-33(28)46-34-17-10-9-16-29(34)37(41)42-3)43-20-12-21-44-35-23-36(45-25-26-14-7-6-8-15-26)30(22-27(35)5-2)31-24-38-40-39-31;1-5-15-30-32(20-13-21-33(30)43-34-19-12-11-18-31(34)37(38)39-4)40-22-14-23-41-35-25-36(29(7-3)24-28(35)6-2)42-26-27-16-9-8-10-17-27/h6-11,14-19,22-24H,4-5,12-13,20-21,25H2,1-3H3,(H,38,39,40);3,8-13,16-21,24-25H,5-6,14-15,22-23,26H2,1-2,4H3.

What are the key properties of methyl 2-[3-[3-(2-ethyl-4-ethynyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(2H-triazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate?

methyl 2-[3-[3-(2-ethyl-4-ethynyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(2H-triazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate has a molecular weight of 1200.44 g/mol, XLogP of 16.18, 31 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[3-(2-ethyl-4-ethynyl-5-phenylmethoxyphenoxy)propoxy]-2-propylphenoxy]benzoate;methyl 2-[3-[3-[2-ethyl-5-phenylmethoxy-4-(2H-triazol-4-yl)phenoxy]propoxy]-2-propylphenoxy]benzoate is sourced from PubChem (CID 158646471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).