[1-[3-[6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carboxylate

C84H62O18 — CID 118100011

About [1-[3-[6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carboxylate

[1-[3-[6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carboxylate (PubChem CID 118100011) has the molecular formula C84H62O18 and a molecular weight of 1359.40 g/mol. Its IUPAC name is [1-[3-[6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [1-[3-[6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carboxylate
• PubChem CID: 118100011
• Molecular Formula: C84H62O18
• Molecular Weight: 1359.40 g/mol
• Exact Mass: 1358.39
• IUPAC Name: [1-[3-[6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carboxylate
• SMILES: C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc4cc(C(=O)Oc5cc(-c6c(OC(=O)c7ccc8cc(OC(=O)c9ccc(OC(=O)c%10ccc(OCCCCOC(=O)C=C)cc%10)cc9)ccc8c7)ccc7ccccc67)c6ccccc6c5)ccc4c3)cc2)cc1
• InChI: InChI=1S/C84H62O18/c1-3-76(85)95-45-11-9-43-93-65-32-21-54(22-33-65)79(87)97-67-36-25-56(26-37-67)81(89)99-69-40-29-58-47-63(19-17-60(58)49-69)83(91)101-71-51-62-14-6-7-15-72(62)74(52-71)78-73-16-8-5-13-53(73)31-42-75(78)102-84(92)64-20-18-61-50-70(41-30-59(61)48-64)100-82(90)57-27-38-68(39-28-57)98-80(88)55-23-34-66(35-24-55)94-44-10-12-46-96-77(86)4-2/h3-8,13-42,47-52H,1-2,9-12,43-46H2
• InChIKey: HCFCBFWRJUYISF-UHFFFAOYSA-N
• XLogP: 17.06
• TPSA: 228.86 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1359.40
LogP ≤ 5	17.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'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 [1-[3-[6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carboxylate?

The IUPAC name of [1-[3-[6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carboxylate (CID 118100011) is [1-[3-[6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carboxylate.

What is the SMILES notation for [1-[3-[6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carboxylate?

The canonical SMILES for [1-[3-[6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carboxylate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc4cc(C(=O)Oc5cc(-c6c(OC(=O)c7ccc8cc(OC(=O)c9ccc(OC(=O)c%10ccc(OCCCCOC(=O)C=C)cc%10)cc9)ccc8c7)ccc7ccccc67)c6ccccc6c5)ccc4c3)cc2)cc1.

What is the InChIKey of [1-[3-[6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carboxylate?

The InChIKey is HCFCBFWRJUYISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H62O18/c1-3-76(85)95-45-11-9-43-93-65-32-21-54(22-33-65)79(87)97-67-36-25-56(26-37-67)81(89)99-69-40-29-58-47-63(19-17-60(58)49-69)83(91)101-71-51-62-14-6-7-15-72(62)74(52-71)78-73-16-8-5-13-53(73)31-42-75(78)102-84(92)64-20-18-61-50-70(41-30-59(61)48-64)100-82(90)57-27-38-68(39-28-57)98-80(88)55-23-34-66(35-24-55)94-44-10-12-46-96-77(86)4-2/h3-8,13-42,47-52H,1-2,9-12,43-46H2.

What are the key properties of [1-[3-[6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carboxylate?

[1-[3-[6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carboxylate has a molecular weight of 1359.40 g/mol, XLogP of 17.06, 27 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxynaphthalene-2-carboxylate is sourced from PubChem (CID 118100011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).