[2-[[4-[[4-ethoxy-2-hydroxy-5-(2-methylprop-2-enoyloxy)phenyl]methoxy]-5-hydroxy-2-(2-methylprop-2-enoyloxy)phenyl]methoxy]-4-hydroxyphenyl] 2-methylprop-2-enoate

C34H34O12 — CID 135157813

About [2-[[4-[[4-ethoxy-2-hydroxy-5-(2-methylprop-2-enoyloxy)phenyl]methoxy]-5-hydroxy-2-(2-methylprop-2-enoyloxy)phenyl]methoxy]-4-hydroxyphenyl] 2-methylprop-2-enoate

[2-[[4-[[4-ethoxy-2-hydroxy-5-(2-methylprop-2-enoyloxy)phenyl]methoxy]-5-hydroxy-2-(2-methylprop-2-enoyloxy)phenyl]methoxy]-4-hydroxyphenyl] 2-methylprop-2-enoate (PubChem CID 135157813) has the molecular formula C34H34O12 and a molecular weight of 634.63 g/mol. Its IUPAC name is [2-[[4-[[4-ethoxy-2-hydroxy-5-(2-methylprop-2-enoyloxy)phenyl]methoxy]-5-hydroxy-2-(2-methylprop-2-enoyloxy)phenyl]methoxy]-4-hydroxyphenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [2-[[4-[[4-ethoxy-2-hydroxy-5-(2-methylprop-2-enoyloxy)phenyl]methoxy]-5-hydroxy-2-(2-methylprop-2-enoyloxy)phenyl]methoxy]-4-hydroxyphenyl] 2-methylprop-2-enoate
• PubChem CID: 135157813
• Molecular Formula: C34H34O12
• Molecular Weight: 634.63 g/mol
• Exact Mass: 634.21
• IUPAC Name: [2-[[4-[[4-ethoxy-2-hydroxy-5-(2-methylprop-2-enoyloxy)phenyl]methoxy]-5-hydroxy-2-(2-methylprop-2-enoyloxy)phenyl]methoxy]-4-hydroxyphenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1cc(OCc2cc(OC(=O)C(=C)C)c(OCC)cc2O)c(O)cc1COc1cc(O)ccc1OC(=O)C(=C)C
• InChI: InChI=1S/C34H34O12/c1-8-41-30-14-24(36)21(12-31(30)46-34(40)20(6)7)16-42-28-15-27(45-33(39)19(4)5)22(11-25(28)37)17-43-29-13-23(35)9-10-26(29)44-32(38)18(2)3/h9-15,35-37H,2,4,6,8,16-17H2,1,3,5,7H3
• InChIKey: YRHVXBVDWWTWQX-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 167.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.63
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 [2-[[4-[[4-ethoxy-2-hydroxy-5-(2-methylprop-2-enoyloxy)phenyl]methoxy]-5-hydroxy-2-(2-methylprop-2-enoyloxy)phenyl]methoxy]-4-hydroxyphenyl] 2-methylprop-2-enoate?

The IUPAC name of [2-[[4-[[4-ethoxy-2-hydroxy-5-(2-methylprop-2-enoyloxy)phenyl]methoxy]-5-hydroxy-2-(2-methylprop-2-enoyloxy)phenyl]methoxy]-4-hydroxyphenyl] 2-methylprop-2-enoate (CID 135157813) is [2-[[4-[[4-ethoxy-2-hydroxy-5-(2-methylprop-2-enoyloxy)phenyl]methoxy]-5-hydroxy-2-(2-methylprop-2-enoyloxy)phenyl]methoxy]-4-hydroxyphenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [2-[[4-[[4-ethoxy-2-hydroxy-5-(2-methylprop-2-enoyloxy)phenyl]methoxy]-5-hydroxy-2-(2-methylprop-2-enoyloxy)phenyl]methoxy]-4-hydroxyphenyl] 2-methylprop-2-enoate?

The canonical SMILES for [2-[[4-[[4-ethoxy-2-hydroxy-5-(2-methylprop-2-enoyloxy)phenyl]methoxy]-5-hydroxy-2-(2-methylprop-2-enoyloxy)phenyl]methoxy]-4-hydroxyphenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cc(OCc2cc(OC(=O)C(=C)C)c(OCC)cc2O)c(O)cc1COc1cc(O)ccc1OC(=O)C(=C)C.

What is the InChIKey of [2-[[4-[[4-ethoxy-2-hydroxy-5-(2-methylprop-2-enoyloxy)phenyl]methoxy]-5-hydroxy-2-(2-methylprop-2-enoyloxy)phenyl]methoxy]-4-hydroxyphenyl] 2-methylprop-2-enoate?

The InChIKey is YRHVXBVDWWTWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O12/c1-8-41-30-14-24(36)21(12-31(30)46-34(40)20(6)7)16-42-28-15-27(45-33(39)19(4)5)22(11-25(28)37)17-43-29-13-23(35)9-10-26(29)44-32(38)18(2)3/h9-15,35-37H,2,4,6,8,16-17H2,1,3,5,7H3.

What are the key properties of [2-[[4-[[4-ethoxy-2-hydroxy-5-(2-methylprop-2-enoyloxy)phenyl]methoxy]-5-hydroxy-2-(2-methylprop-2-enoyloxy)phenyl]methoxy]-4-hydroxyphenyl] 2-methylprop-2-enoate?

[2-[[4-[[4-ethoxy-2-hydroxy-5-(2-methylprop-2-enoyloxy)phenyl]methoxy]-5-hydroxy-2-(2-methylprop-2-enoyloxy)phenyl]methoxy]-4-hydroxyphenyl] 2-methylprop-2-enoate has a molecular weight of 634.63 g/mol, XLogP of 5.80, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[[4-ethoxy-2-hydroxy-5-(2-methylprop-2-enoyloxy)phenyl]methoxy]-5-hydroxy-2-(2-methylprop-2-enoyloxy)phenyl]methoxy]-4-hydroxyphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 135157813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).