[3-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate

C46H46O11 — CID 89003490

About [3-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate

[3-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate (PubChem CID 89003490) has the molecular formula C46H46O11 and a molecular weight of 774.86 g/mol. Its IUPAC name is [3-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [3-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
• PubChem CID: 89003490
• Molecular Formula: C46H46O11
• Molecular Weight: 774.86 g/mol
• Exact Mass: 774.30
• IUPAC Name: [3-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
• SMILES: C=CC(=O)OCCCCCCOc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OCCCCCCOC(=O)C=C)ccc5c4)c(O)c3)ccc2c1
• InChI: InChI=1S/C46H46O11/c1-3-43(48)54-25-11-7-5-9-23-52-38-19-17-32-27-36(15-13-34(32)29-38)45(50)56-40-21-22-42(41(47)31-40)57-46(51)37-16-14-35-30-39(20-18-33(35)28-37)53-24-10-6-8-12-26-55-44(49)4-2/h3-4,13-22,27-31,47H,1-2,5-12,23-26H2
• InChIKey: UWOMAEQJUMFCOH-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 143.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.86
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 [3-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?

The IUPAC name of [3-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate (CID 89003490) is [3-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate.

What is the SMILES notation for [3-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?

The canonical SMILES for [3-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate is C=CC(=O)OCCCCCCOc1ccc2cc(C(=O)Oc3ccc(OC(=O)c4ccc5cc(OCCCCCCOC(=O)C=C)ccc5c4)c(O)c3)ccc2c1.

What is the InChIKey of [3-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?

The InChIKey is UWOMAEQJUMFCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46O11/c1-3-43(48)54-25-11-7-5-9-23-52-38-19-17-32-27-36(15-13-34(32)29-38)45(50)56-40-21-22-42(41(47)31-40)57-46(51)37-16-14-35-30-39(20-18-33(35)28-37)53-24-10-6-8-12-26-55-44(49)4-2/h3-4,13-22,27-31,47H,1-2,5-12,23-26H2.

What are the key properties of [3-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?

[3-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate has a molecular weight of 774.86 g/mol, XLogP of 9.47, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate is sourced from PubChem (CID 89003490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).