methyl 3-[4-[7-[2,3-bis[7-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]heptoxy]propoxy]heptoxy]phenyl]prop-2-enoate

C54H74O12 — CID 54124536

About methyl 3-[4-[7-[2,3-bis[7-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]heptoxy]propoxy]heptoxy]phenyl]prop-2-enoate

methyl 3-[4-[7-[2,3-bis[7-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]heptoxy]propoxy]heptoxy]phenyl]prop-2-enoate (PubChem CID 54124536) has the molecular formula C54H74O12 and a molecular weight of 915.17 g/mol. Its IUPAC name is methyl 3-[4-[7-[2,3-bis[7-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]heptoxy]propoxy]heptoxy]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl 3-[4-[7-[2,3-bis[7-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]heptoxy]propoxy]heptoxy]phenyl]prop-2-enoate
• PubChem CID: 54124536
• Molecular Formula: C54H74O12
• Molecular Weight: 915.17 g/mol
• Exact Mass: 914.52
• IUPAC Name: methyl 3-[4-[7-[2,3-bis[7-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]heptoxy]propoxy]heptoxy]phenyl]prop-2-enoate
• SMILES: COC(=O)C=Cc1ccc(OCCCCCCCOCC(COCCCCCCCOc2ccc(C=CC(=O)OC)cc2)OCCCCCCCOc2ccc(C=CC(=O)OC)cc2)cc1
• InChI: InChI=1S/C54H74O12/c1-58-52(55)34-25-45-19-28-48(29-20-45)63-39-15-9-4-7-13-37-61-43-51(66-42-18-12-6-11-17-41-65-50-32-23-47(24-33-50)27-36-54(57)60-3)44-62-38-14-8-5-10-16-40-64-49-30-21-46(22-31-49)26-35-53(56)59-2/h19-36,51H,4-18,37-44H2,1-3H3
• InChIKey: NQAPTDAIFMVZBV-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 134.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 38
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.17
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[7-[2,3-bis[7-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]heptoxy]propoxy]heptoxy]phenyl]prop-2-enoate?

The IUPAC name of methyl 3-[4-[7-[2,3-bis[7-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]heptoxy]propoxy]heptoxy]phenyl]prop-2-enoate (CID 54124536) is methyl 3-[4-[7-[2,3-bis[7-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]heptoxy]propoxy]heptoxy]phenyl]prop-2-enoate.

What is the SMILES notation for methyl 3-[4-[7-[2,3-bis[7-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]heptoxy]propoxy]heptoxy]phenyl]prop-2-enoate?

The canonical SMILES for methyl 3-[4-[7-[2,3-bis[7-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]heptoxy]propoxy]heptoxy]phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(OCCCCCCCOCC(COCCCCCCCOc2ccc(C=CC(=O)OC)cc2)OCCCCCCCOc2ccc(C=CC(=O)OC)cc2)cc1.

What is the InChIKey of methyl 3-[4-[7-[2,3-bis[7-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]heptoxy]propoxy]heptoxy]phenyl]prop-2-enoate?

The InChIKey is NQAPTDAIFMVZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H74O12/c1-58-52(55)34-25-45-19-28-48(29-20-45)63-39-15-9-4-7-13-37-61-43-51(66-42-18-12-6-11-17-41-65-50-32-23-47(24-33-50)27-36-54(57)60-3)44-62-38-14-8-5-10-16-40-64-49-30-21-46(22-31-49)26-35-53(56)59-2/h19-36,51H,4-18,37-44H2,1-3H3.

What are the key properties of methyl 3-[4-[7-[2,3-bis[7-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]heptoxy]propoxy]heptoxy]phenyl]prop-2-enoate?

methyl 3-[4-[7-[2,3-bis[7-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]heptoxy]propoxy]heptoxy]phenyl]prop-2-enoate has a molecular weight of 915.17 g/mol, XLogP of 11.05, 38 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[7-[2,3-bis[7-[4-(3-methoxy-3-oxoprop-1-enyl)phenoxy]heptoxy]propoxy]heptoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 54124536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).