[4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate

C52H34O8 — CID 146437675

About [4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate

[4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate (PubChem CID 146437675) has the molecular formula C52H34O8 and a molecular weight of 786.84 g/mol. Its IUPAC name is [4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate.

Molecular Properties

• Compound Name: [4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate
• PubChem CID: 146437675
• Molecular Formula: C52H34O8
• Molecular Weight: 786.84 g/mol
• Exact Mass: 786.23
• IUPAC Name: [4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate
• SMILES: O=C(/C=C/c1ccc(OC(=O)c2ccccc2)cc1)Oc1ccc2ccccc2c1-c1c(OC(=O)/C=C/c2ccc(OC(=O)c3ccccc3)cc2)ccc2ccccc12
• InChI: InChI=1S/C52H34O8/c53-47(33-23-35-19-27-41(28-20-35)57-51(55)39-13-3-1-4-14-39)59-45-31-25-37-11-7-9-17-43(37)49(45)50-44-18-10-8-12-38(44)26-32-46(50)60-48(54)34-24-36-21-29-42(30-22-36)58-52(56)40-15-5-2-6-16-40/h1-34H/b33-23+,34-24+
• InChIKey: IDTUIJJDKKRYHX-IENBMRAWSA-N
• XLogP: 11.34
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.84
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate?

The IUPAC name of [4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate (CID 146437675) is [4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate.

What is the SMILES notation for [4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate?

The canonical SMILES for [4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate is O=C(/C=C/c1ccc(OC(=O)c2ccccc2)cc1)Oc1ccc2ccccc2c1-c1c(OC(=O)/C=C/c2ccc(OC(=O)c3ccccc3)cc2)ccc2ccccc12.

What is the InChIKey of [4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate?

The InChIKey is IDTUIJJDKKRYHX-IENBMRAWSA-N. The full InChI is InChI=1S/C52H34O8/c53-47(33-23-35-19-27-41(28-20-35)57-51(55)39-13-3-1-4-14-39)59-45-31-25-37-11-7-9-17-43(37)49(45)50-44-18-10-8-12-38(44)26-32-46(50)60-48(54)34-24-36-21-29-42(30-22-36)58-52(56)40-15-5-2-6-16-40/h1-34H/b33-23+,34-24+.

What are the key properties of [4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate?

[4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate has a molecular weight of 786.84 g/mol, XLogP of 11.34, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-[1-[2-[(E)-3-(4-benzoyloxyphenyl)prop-2-enoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxy-3-oxoprop-1-enyl]phenyl] benzoate is sourced from PubChem (CID 146437675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).