1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]ethanone;1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]-2-hydroxyethanone

C72H80O11 — CID 160755707

About 1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]ethanone;1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]-2-hydroxyethanone

1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]ethanone;1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]-2-hydroxyethanone (PubChem CID 160755707) has the molecular formula C72H80O11 and a molecular weight of 1121.42 g/mol. Its IUPAC name is 1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]ethanone;1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]ethanone;1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]-2-hydroxyethanone
• PubChem CID: 160755707
• Molecular Formula: C72H80O11
• Molecular Weight: 1121.42 g/mol
• Exact Mass: 1120.57
• IUPAC Name: 1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]ethanone;1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]-2-hydroxyethanone
• SMILES: CCCc1c(OCCCOc2cc(OCc3ccccc3)c(C(=O)CO)cc2CC)cccc1Oc1ccccc1C.CCCc1c(OCCCOc2cc(OCc3ccccc3)c(C(C)=O)cc2CC)cccc1Oc1ccccc1C
• InChI: InChI=1S/C36H40O6.C36H40O5/c1-4-13-29-33(18-11-19-34(29)42-32-17-10-9-14-26(32)3)39-20-12-21-40-35-23-36(41-25-27-15-7-6-8-16-27)30(31(38)24-37)22-28(35)5-2;1-5-14-30-33(19-12-20-34(30)41-32-18-11-10-15-26(32)3)38-21-13-22-39-35-24-36(31(27(4)37)23-29(35)6-2)40-25-28-16-8-7-9-17-28/h6-11,14-19,22-23,37H,4-5,12-13,20-21,24-25H2,1-3H3;7-12,15-20,23-24H,5-6,13-14,21-22,25H2,1-4H3
• InChIKey: RXKAGEIYLOARIA-UHFFFAOYSA-N
• XLogP: 16.84
• TPSA: 128.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 31
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.42
LogP ≤ 5	16.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]ethanone;1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]-2-hydroxyethanone?

The IUPAC name of 1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]ethanone;1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]-2-hydroxyethanone (CID 160755707) is 1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]ethanone;1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]-2-hydroxyethanone.

What is the SMILES notation for 1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]ethanone;1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]-2-hydroxyethanone?

The canonical SMILES for 1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]ethanone;1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]-2-hydroxyethanone is CCCc1c(OCCCOc2cc(OCc3ccccc3)c(C(=O)CO)cc2CC)cccc1Oc1ccccc1C.CCCc1c(OCCCOc2cc(OCc3ccccc3)c(C(C)=O)cc2CC)cccc1Oc1ccccc1C.

What is the InChIKey of 1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]ethanone;1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]-2-hydroxyethanone?

The InChIKey is RXKAGEIYLOARIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40O6.C36H40O5/c1-4-13-29-33(18-11-19-34(29)42-32-17-10-9-14-26(32)3)39-20-12-21-40-35-23-36(41-25-27-15-7-6-8-16-27)30(31(38)24-37)22-28(35)5-2;1-5-14-30-33(19-12-20-34(30)41-32-18-11-10-15-26(32)3)38-21-13-22-39-35-24-36(31(27(4)37)23-29(35)6-2)40-25-28-16-8-7-9-17-28/h6-11,14-19,22-23,37H,4-5,12-13,20-21,24-25H2,1-3H3;7-12,15-20,23-24H,5-6,13-14,21-22,25H2,1-4H3.

What are the key properties of 1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]ethanone;1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]-2-hydroxyethanone?

1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]ethanone;1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]-2-hydroxyethanone has a molecular weight of 1121.42 g/mol, XLogP of 16.84, 31 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]ethanone;1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]-2-hydroxyethanone is sourced from PubChem (CID 160755707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).