About 1-O-[4-(4-methoxyphenyl)phenyl] 3-O-[4-[4-(3-methyl-5-oxohexanoyl)oxyphenyl]phenyl] propanedioate
1-O-[4-(4-methoxyphenyl)phenyl] 3-O-[4-[4-(3-methyl-5-oxohexanoyl)oxyphenyl]phenyl] propanedioate (PubChem CID 20603306) has the molecular formula C35H32O8
and a molecular weight of 580.63 g/mol. Its IUPAC name is 1-O-[4-(4-methoxyphenyl)phenyl] 3-O-[4-[4-(3-methyl-5-oxohexanoyl)oxyphenyl]phenyl] propanedioate.
Molecular Properties
| Compound Name | 1-O-[4-(4-methoxyphenyl)phenyl] 3-O-[4-[4-(3-methyl-5-oxohexanoyl)oxyphenyl]phenyl] propanedioate |
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| PubChem CID | 20603306 |
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| Molecular Formula | C35H32O8 |
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| Molecular Weight | 580.63 g/mol |
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| Exact Mass | 580.21 |
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| IUPAC Name | 1-O-[4-(4-methoxyphenyl)phenyl] 3-O-[4-[4-(3-methyl-5-oxohexanoyl)oxyphenyl]phenyl] propanedioate |
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| SMILES | COc1ccc(-c2ccc(OC(=O)CC(=O)Oc3ccc(-c4ccc(OC(=O)CC(C)CC(C)=O)cc4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C35H32O8/c1-23(20-24(2)36)21-33(37)41-30-14-6-27(7-15-30)28-10-18-32(19-11-28)43-35(39)22-34(38)42-31-16-8-26(9-17-31)25-4-12-29(40-3)13-5-25/h4-19,23H,20-22H2,1-3H3 |
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| InChIKey | QDWPCCRDSILGAH-UHFFFAOYSA-N |
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| XLogP | 6.84 |
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| TPSA | 105.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 580.63 |
| LogP ≤ 5 | 6.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-O-[4-(4-methoxyphenyl)phenyl] 3-O-[4-[4-(3-methyl-5-oxohexanoyl)oxyphenyl]phenyl] propanedioate?
The IUPAC name of 1-O-[4-(4-methoxyphenyl)phenyl] 3-O-[4-[4-(3-methyl-5-oxohexanoyl)oxyphenyl]phenyl] propanedioate (CID 20603306) is 1-O-[4-(4-methoxyphenyl)phenyl] 3-O-[4-[4-(3-methyl-5-oxohexanoyl)oxyphenyl]phenyl] propanedioate.
What is the SMILES notation for 1-O-[4-(4-methoxyphenyl)phenyl] 3-O-[4-[4-(3-methyl-5-oxohexanoyl)oxyphenyl]phenyl] propanedioate?
The canonical SMILES for 1-O-[4-(4-methoxyphenyl)phenyl] 3-O-[4-[4-(3-methyl-5-oxohexanoyl)oxyphenyl]phenyl] propanedioate is COc1ccc(-c2ccc(OC(=O)CC(=O)Oc3ccc(-c4ccc(OC(=O)CC(C)CC(C)=O)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-O-[4-(4-methoxyphenyl)phenyl] 3-O-[4-[4-(3-methyl-5-oxohexanoyl)oxyphenyl]phenyl] propanedioate?
The InChIKey is QDWPCCRDSILGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32O8/c1-23(20-24(2)36)21-33(37)41-30-14-6-27(7-15-30)28-10-18-32(19-11-28)43-35(39)22-34(38)42-31-16-8-26(9-17-31)25-4-12-29(40-3)13-5-25/h4-19,23H,20-22H2,1-3H3.
What are the key properties of 1-O-[4-(4-methoxyphenyl)phenyl] 3-O-[4-[4-(3-methyl-5-oxohexanoyl)oxyphenyl]phenyl] propanedioate?
1-O-[4-(4-methoxyphenyl)phenyl] 3-O-[4-[4-(3-methyl-5-oxohexanoyl)oxyphenyl]phenyl] propanedioate has a molecular weight of 580.63 g/mol, XLogP of 6.84, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-(4-methoxyphenyl)phenyl] 3-O-[4-[4-(3-methyl-5-oxohexanoyl)oxyphenyl]phenyl] propanedioate is sourced from PubChem (CID 20603306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).