[4-[6-[3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxynaphthalene-2-carbonyl]oxy-3-(2-oxopropyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate

C61H60O16 — CID 58141873

About [4-[6-[3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxynaphthalene-2-carbonyl]oxy-3-(2-oxopropyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate

[4-[6-[3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxynaphthalene-2-carbonyl]oxy-3-(2-oxopropyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate (PubChem CID 58141873) has the molecular formula C61H60O16 and a molecular weight of 1049.13 g/mol. Its IUPAC name is [4-[6-[3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxynaphthalene-2-carbonyl]oxy-3-(2-oxopropyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[6-[3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxynaphthalene-2-carbonyl]oxy-3-(2-oxopropyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
• PubChem CID: 58141873
• Molecular Formula: C61H60O16
• Molecular Weight: 1049.13 g/mol
• Exact Mass: 1048.39
• IUPAC Name: [4-[6-[3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxynaphthalene-2-carbonyl]oxy-3-(2-oxopropyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
• SMILES: C=CC(=O)OCCCCCCOc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OC(=O)c6ccc(OCCCOC(=O)C(=C)C)c(OCCCOC(=O)C(=C)C)c6)ccc5c4)c(CC(C)=O)c3)ccc2c1
• InChI: InChI=1S/C61H60O16/c1-7-56(63)72-27-11-9-8-10-26-69-50-21-18-42-33-46(16-14-44(42)35-50)59(66)76-52-23-25-53(49(37-52)32-41(6)62)77-61(68)47-17-15-45-36-51(22-19-43(45)34-47)75-60(67)48-20-24-54(70-28-12-30-73-57(64)39(2)3)55(38-48)71-29-13-31-74-58(65)40(4)5/h7,14-25,33-38H,1-2,4,8-13,26-32H2,3,5-6H3
• InChIKey: AEHBJBRYZWQCMM-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 202.56 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.13
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[6-[3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxynaphthalene-2-carbonyl]oxy-3-(2-oxopropyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?

The IUPAC name of [4-[6-[3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxynaphthalene-2-carbonyl]oxy-3-(2-oxopropyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate (CID 58141873) is [4-[6-[3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxynaphthalene-2-carbonyl]oxy-3-(2-oxopropyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate.

What is the SMILES notation for [4-[6-[3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxynaphthalene-2-carbonyl]oxy-3-(2-oxopropyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?

The canonical SMILES for [4-[6-[3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxynaphthalene-2-carbonyl]oxy-3-(2-oxopropyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate is C=CC(=O)OCCCCCCOc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OC(=O)c6ccc(OCCCOC(=O)C(=C)C)c(OCCCOC(=O)C(=C)C)c6)ccc5c4)c(CC(C)=O)c3)ccc2c1.

What is the InChIKey of [4-[6-[3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxynaphthalene-2-carbonyl]oxy-3-(2-oxopropyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?

The InChIKey is AEHBJBRYZWQCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H60O16/c1-7-56(63)72-27-11-9-8-10-26-69-50-21-18-42-33-46(16-14-44(42)35-50)59(66)76-52-23-25-53(49(37-52)32-41(6)62)77-61(68)47-17-15-45-36-51(22-19-43(45)34-47)75-60(67)48-20-24-54(70-28-12-30-73-57(64)39(2)3)55(38-48)71-29-13-31-74-58(65)40(4)5/h7,14-25,33-38H,1-2,4,8-13,26-32H2,3,5-6H3.

What are the key properties of [4-[6-[3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxynaphthalene-2-carbonyl]oxy-3-(2-oxopropyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?

[4-[6-[3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxynaphthalene-2-carbonyl]oxy-3-(2-oxopropyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate has a molecular weight of 1049.13 g/mol, XLogP of 11.23, 29 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-[3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxynaphthalene-2-carbonyl]oxy-3-(2-oxopropyl)phenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate is sourced from PubChem (CID 58141873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).