2-(2-methylprop-2-enoyloxy)ethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]benzoate

C28H24Cl2O11 — CID 132577709

About 2-(2-methylprop-2-enoyloxy)ethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]benzoate

2-(2-methylprop-2-enoyloxy)ethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]benzoate (PubChem CID 132577709) has the molecular formula C28H24Cl2O11 and a molecular weight of 607.40 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]benzoate.

Molecular Properties

• Compound Name: 2-(2-methylprop-2-enoyloxy)ethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]benzoate
• PubChem CID: 132577709
• Molecular Formula: C28H24Cl2O11
• Molecular Weight: 607.40 g/mol
• Exact Mass: 606.07
• IUPAC Name: 2-(2-methylprop-2-enoyloxy)ethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]benzoate
• SMILES: C=C(C)C(=O)OCCOC(=O)c1ccc(Oc2ccc(C(=O)OCCOC(=O)C(=C)C)c(C(=O)Cl)c2)cc1C(=O)Cl
• InChI: InChI=1S/C28H24Cl2O11/c1-15(2)25(33)37-9-11-39-27(35)19-7-5-17(13-21(19)23(29)31)41-18-6-8-20(22(14-18)24(30)32)28(36)40-12-10-38-26(34)16(3)4/h5-8,13-14H,1,3,9-12H2,2,4H3
• InChIKey: KCZUZTSERNLCOB-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 148.57 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.40
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]benzoate?

The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]benzoate (CID 132577709) is 2-(2-methylprop-2-enoyloxy)ethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]benzoate.

What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]benzoate?

The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]benzoate is C=C(C)C(=O)OCCOC(=O)c1ccc(Oc2ccc(C(=O)OCCOC(=O)C(=C)C)c(C(=O)Cl)c2)cc1C(=O)Cl.

What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]benzoate?

The InChIKey is KCZUZTSERNLCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2O11/c1-15(2)25(33)37-9-11-39-27(35)19-7-5-17(13-21(19)23(29)31)41-18-6-8-20(22(14-18)24(30)32)28(36)40-12-10-38-26(34)16(3)4/h5-8,13-14H,1,3,9-12H2,2,4H3.

What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]benzoate?

2-(2-methylprop-2-enoyloxy)ethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]benzoate has a molecular weight of 607.40 g/mol, XLogP of 4.79, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylprop-2-enoyloxy)ethyl 2-carbonochloridoyl-4-[3-carbonochloridoyl-4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenoxy]benzoate is sourced from PubChem (CID 132577709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).