[4-[2-[1-[2-[2-oxo-2-[4-[(4-prop-2-enoyloxyphenyl)methoxy]phenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate

C56H40O9 — CID 121297880

About [4-[2-[1-[2-[2-oxo-2-[4-[(4-prop-2-enoyloxyphenyl)methoxy]phenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate

[4-[2-[1-[2-[2-oxo-2-[4-[(4-prop-2-enoyloxyphenyl)methoxy]phenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate (PubChem CID 121297880) has the molecular formula C56H40O9 and a molecular weight of 856.93 g/mol. Its IUPAC name is [4-[2-[1-[2-[2-oxo-2-[4-[(4-prop-2-enoyloxyphenyl)methoxy]phenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate.

Molecular Properties

• Compound Name: [4-[2-[1-[2-[2-oxo-2-[4-[(4-prop-2-enoyloxyphenyl)methoxy]phenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate
• PubChem CID: 121297880
• Molecular Formula: C56H40O9
• Molecular Weight: 856.93 g/mol
• Exact Mass: 856.27
• IUPAC Name: [4-[2-[1-[2-[2-oxo-2-[4-[(4-prop-2-enoyloxyphenyl)methoxy]phenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate
• SMILES: C=CC(=O)Oc1ccc(COc2ccc(C(=O)Cc3ccc4ccccc4c3-c3c(CC(=O)c4ccc(OC(=O)c5ccc(OC(=O)C=C)cc5)cc4)ccc4ccccc34)cc2)cc1
• InChI: InChI=1S/C56H40O9/c1-3-52(59)63-45-25-13-36(14-26-45)35-62-44-27-19-39(20-28-44)50(57)33-42-17-15-37-9-5-7-11-48(37)54(42)55-43(18-16-38-10-6-8-12-49(38)55)34-51(58)40-21-29-47(30-22-40)65-56(61)41-23-31-46(32-24-41)64-53(60)4-2/h3-32H,1-2,33-35H2
• InChIKey: UYEYGMUNGGVSLC-UHFFFAOYSA-N
• XLogP: 11.49
• TPSA: 122.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.93
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[1-[2-[2-oxo-2-[4-[(4-prop-2-enoyloxyphenyl)methoxy]phenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate?

The IUPAC name of [4-[2-[1-[2-[2-oxo-2-[4-[(4-prop-2-enoyloxyphenyl)methoxy]phenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate (CID 121297880) is [4-[2-[1-[2-[2-oxo-2-[4-[(4-prop-2-enoyloxyphenyl)methoxy]phenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate.

What is the SMILES notation for [4-[2-[1-[2-[2-oxo-2-[4-[(4-prop-2-enoyloxyphenyl)methoxy]phenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate?

The canonical SMILES for [4-[2-[1-[2-[2-oxo-2-[4-[(4-prop-2-enoyloxyphenyl)methoxy]phenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate is C=CC(=O)Oc1ccc(COc2ccc(C(=O)Cc3ccc4ccccc4c3-c3c(CC(=O)c4ccc(OC(=O)c5ccc(OC(=O)C=C)cc5)cc4)ccc4ccccc34)cc2)cc1.

What is the InChIKey of [4-[2-[1-[2-[2-oxo-2-[4-[(4-prop-2-enoyloxyphenyl)methoxy]phenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate?

The InChIKey is UYEYGMUNGGVSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40O9/c1-3-52(59)63-45-25-13-36(14-26-45)35-62-44-27-19-39(20-28-44)50(57)33-42-17-15-37-9-5-7-11-48(37)54(42)55-43(18-16-38-10-6-8-12-49(38)55)34-51(58)40-21-29-47(30-22-40)65-56(61)41-23-31-46(32-24-41)64-53(60)4-2/h3-32H,1-2,33-35H2.

What are the key properties of [4-[2-[1-[2-[2-oxo-2-[4-[(4-prop-2-enoyloxyphenyl)methoxy]phenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate?

[4-[2-[1-[2-[2-oxo-2-[4-[(4-prop-2-enoyloxyphenyl)methoxy]phenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate has a molecular weight of 856.93 g/mol, XLogP of 11.49, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[1-[2-[2-oxo-2-[4-[(4-prop-2-enoyloxyphenyl)methoxy]phenyl]ethyl]naphthalen-1-yl]naphthalen-2-yl]acetyl]phenyl] 4-prop-2-enoyloxybenzoate is sourced from PubChem (CID 121297880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).