[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-(oxiran-2-ylmethoxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate

C37H34O10 — CID 118975617

About [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-(oxiran-2-ylmethoxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate

[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-(oxiran-2-ylmethoxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate (PubChem CID 118975617) has the molecular formula C37H34O10 and a molecular weight of 638.67 g/mol. Its IUPAC name is [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-(oxiran-2-ylmethoxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-(oxiran-2-ylmethoxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
• PubChem CID: 118975617
• Molecular Formula: C37H34O10
• Molecular Weight: 638.67 g/mol
• Exact Mass: 638.22
• IUPAC Name: [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-(oxiran-2-ylmethoxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)c(OC(=O)C(=C)C)c3)c(OCC3CO3)c2)cc1OC(=O)C(=C)C
• InChI: InChI=1S/C37H34O10/c1-20(2)34(38)44-29-13-10-25(16-32(29)46-36(40)22(5)6)24-9-12-28(31(15-24)43-19-27-18-42-27)26-11-14-30(45-35(39)21(3)4)33(17-26)47-37(41)23(7)8/h9-17,27H,1,3,5,7,18-19H2,2,4,6,8H3
• InChIKey: DJRQJXHMAVLELB-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 126.96 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.67
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-(oxiran-2-ylmethoxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-(oxiran-2-ylmethoxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate (CID 118975617) is [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-(oxiran-2-ylmethoxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-(oxiran-2-ylmethoxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-(oxiran-2-ylmethoxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)c(OC(=O)C(=C)C)c3)c(OCC3CO3)c2)cc1OC(=O)C(=C)C.

What is the InChIKey of [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-(oxiran-2-ylmethoxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?

The InChIKey is DJRQJXHMAVLELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34O10/c1-20(2)34(38)44-29-13-10-25(16-32(29)46-36(40)22(5)6)24-9-12-28(31(15-24)43-19-27-18-42-27)26-11-14-30(45-35(39)21(3)4)33(17-26)47-37(41)23(7)8/h9-17,27H,1,3,5,7,18-19H2,2,4,6,8H3.

What are the key properties of [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-(oxiran-2-ylmethoxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?

[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-(oxiran-2-ylmethoxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate has a molecular weight of 638.67 g/mol, XLogP of 6.72, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-(oxiran-2-ylmethoxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118975617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).