[2,3-difluoro-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate

C32H24F2O7 — CID 58471450

About [2,3-difluoro-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate

[2,3-difluoro-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate (PubChem CID 58471450) has the molecular formula C32H24F2O7 and a molecular weight of 558.53 g/mol. Its IUPAC name is [2,3-difluoro-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate.

Molecular Properties

• Compound Name: [2,3-difluoro-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
• PubChem CID: 58471450
• Molecular Formula: C32H24F2O7
• Molecular Weight: 558.53 g/mol
• Exact Mass: 558.15
• IUPAC Name: [2,3-difluoro-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
• SMILES: C=CC(=O)OCc1ccc(C(=O)Oc2ccc(-c3ccc4cc(OCOC(=O)C(=C)C)ccc4c3)c(F)c2F)cc1
• InChI: InChI=1S/C32H24F2O7/c1-4-28(35)38-17-20-5-7-21(8-6-20)32(37)41-27-14-13-26(29(33)30(27)34)24-10-9-23-16-25(12-11-22(23)15-24)39-18-40-31(36)19(2)3/h4-16H,1-2,17-18H2,3H3
• InChIKey: VRYVOTIQOVMHCO-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.53
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 [2,3-difluoro-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate?

The IUPAC name of [2,3-difluoro-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate (CID 58471450) is [2,3-difluoro-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate.

What is the SMILES notation for [2,3-difluoro-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate?

The canonical SMILES for [2,3-difluoro-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate is C=CC(=O)OCc1ccc(C(=O)Oc2ccc(-c3ccc4cc(OCOC(=O)C(=C)C)ccc4c3)c(F)c2F)cc1.

What is the InChIKey of [2,3-difluoro-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate?

The InChIKey is VRYVOTIQOVMHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F2O7/c1-4-28(35)38-17-20-5-7-21(8-6-20)32(37)41-27-14-13-26(29(33)30(27)34)24-10-9-23-16-25(12-11-22(23)15-24)39-18-40-31(36)19(2)3/h4-16H,1-2,17-18H2,3H3.

What are the key properties of [2,3-difluoro-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate?

[2,3-difluoro-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate has a molecular weight of 558.53 g/mol, XLogP of 6.69, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2,3-difluoro-4-[6-(2-methylprop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate is sourced from PubChem (CID 58471450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).