[3-[6,7-di(prop-2-enoyloxy)phenanthren-1-yl]-2-prop-2-enoyloxyphenyl] prop-2-enoate

C₃₂H₂₂O₈ — CID 118013838

About [3-[6,7-di(prop-2-enoyloxy)phenanthren-1-yl]-2-prop-2-enoyloxyphenyl] prop-2-enoate

[3-[6,7-di(prop-2-enoyloxy)phenanthren-1-yl]-2-prop-2-enoyloxyphenyl] prop-2-enoate (PubChem CID 118013838) has the molecular formula C₃₂H₂₂O₈ and a molecular weight of 534.52 g/mol. Its IUPAC name is [3-[6,7-di(prop-2-enoyloxy)phenanthren-1-yl]-2-prop-2-enoyloxyphenyl] prop-2-enoate.

Molecular Properties

• Compound Name: [3-[6,7-di(prop-2-enoyloxy)phenanthren-1-yl]-2-prop-2-enoyloxyphenyl] prop-2-enoate
• PubChem CID: 118013838
• Molecular Formula: C₃₂H₂₂O₈
• Molecular Weight: 534.52 g/mol
• Exact Mass: 534.13
• IUPAC Name: [3-[6,7-di(prop-2-enoyloxy)phenanthren-1-yl]-2-prop-2-enoyloxyphenyl] prop-2-enoate
• SMILES: C=CC(=O)Oc1cc2ccc3c(-c4cccc(OC(=O)C=C)c4OC(=O)C=C)cccc3c2cc1OC(=O)C=C
• InChI: InChI=1S/C32H22O8/c1-5-28(33)37-25-14-10-13-23(32(25)40-31(36)8-4)20-11-9-12-21-22(20)16-15-19-17-26(38-29(34)6-2)27(18-24(19)21)39-30(35)7-3/h5-18H,1-4H2
• InChIKey: XVRKIAUHWXXWCL-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.52
LogP ≤ 5	6.03
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[6,7-di(prop-2-enoyloxy)phenanthren-1-yl]-2-prop-2-enoyloxyphenyl] prop-2-enoate?

The IUPAC name of [3-[6,7-di(prop-2-enoyloxy)phenanthren-1-yl]-2-prop-2-enoyloxyphenyl] prop-2-enoate (CID 118013838) is [3-[6,7-di(prop-2-enoyloxy)phenanthren-1-yl]-2-prop-2-enoyloxyphenyl] prop-2-enoate.

What is the SMILES notation for [3-[6,7-di(prop-2-enoyloxy)phenanthren-1-yl]-2-prop-2-enoyloxyphenyl] prop-2-enoate?

The canonical SMILES for [3-[6,7-di(prop-2-enoyloxy)phenanthren-1-yl]-2-prop-2-enoyloxyphenyl] prop-2-enoate is C=CC(=O)Oc1cc2ccc3c(-c4cccc(OC(=O)C=C)c4OC(=O)C=C)cccc3c2cc1OC(=O)C=C.

What is the InChIKey of [3-[6,7-di(prop-2-enoyloxy)phenanthren-1-yl]-2-prop-2-enoyloxyphenyl] prop-2-enoate?

The InChIKey is XVRKIAUHWXXWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22O8/c1-5-28(33)37-25-14-10-13-23(32(25)40-31(36)8-4)20-11-9-12-21-22(20)16-15-19-17-26(38-29(34)6-2)27(18-24(19)21)39-30(35)7-3/h5-18H,1-4H2.

What are the key properties of [3-[6,7-di(prop-2-enoyloxy)phenanthren-1-yl]-2-prop-2-enoyloxyphenyl] prop-2-enoate?

[3-[6,7-di(prop-2-enoyloxy)phenanthren-1-yl]-2-prop-2-enoyloxyphenyl] prop-2-enoate has a molecular weight of 534.52 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6,7-di(prop-2-enoyloxy)phenanthren-1-yl]-2-prop-2-enoyloxyphenyl] prop-2-enoate is sourced from PubChem (CID 118013838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118013838 — identifiers, structure, computed properties (public domain)

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