[4-methoxy-2-[4-(2-methylpropanoyloxy)phenyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-2-enoate

C32H32O7 — CID 134548317

About [4-methoxy-2-[4-(2-methylpropanoyloxy)phenyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-2-enoate

[4-methoxy-2-[4-(2-methylpropanoyloxy)phenyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-2-enoate (PubChem CID 134548317) has the molecular formula C32H32O7 and a molecular weight of 528.60 g/mol. Its IUPAC name is [4-methoxy-2-[4-(2-methylpropanoyloxy)phenyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-2-enoate.

Molecular Properties

• Compound Name: [4-methoxy-2-[4-(2-methylpropanoyloxy)phenyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-2-enoate
• PubChem CID: 134548317
• Molecular Formula: C32H32O7
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.21
• IUPAC Name: [4-methoxy-2-[4-(2-methylpropanoyloxy)phenyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(-c2cc(OC(=O)C=C(C)C)c(-c3ccc(OC(=O)C(C)C)cc3)cc2OC)cc1
• InChI: InChI=1S/C32H32O7/c1-19(2)16-30(33)39-29-18-26(22-8-12-24(13-9-22)37-31(34)20(3)4)28(36-7)17-27(29)23-10-14-25(15-11-23)38-32(35)21(5)6/h8-18,21H,3H2,1-2,4-7H3
• InChIKey: AASIITHEEOVUHJ-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [4-methoxy-2-[4-(2-methylpropanoyloxy)phenyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-2-enoate?

The IUPAC name of [4-methoxy-2-[4-(2-methylpropanoyloxy)phenyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-2-enoate (CID 134548317) is [4-methoxy-2-[4-(2-methylpropanoyloxy)phenyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-2-enoate.

What is the SMILES notation for [4-methoxy-2-[4-(2-methylpropanoyloxy)phenyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-2-enoate?

The canonical SMILES for [4-methoxy-2-[4-(2-methylpropanoyloxy)phenyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-2-enoate is C=C(C)C(=O)Oc1ccc(-c2cc(OC(=O)C=C(C)C)c(-c3ccc(OC(=O)C(C)C)cc3)cc2OC)cc1.

What is the InChIKey of [4-methoxy-2-[4-(2-methylpropanoyloxy)phenyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-2-enoate?

The InChIKey is AASIITHEEOVUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O7/c1-19(2)16-30(33)39-29-18-26(22-8-12-24(13-9-22)37-31(34)20(3)4)28(36-7)17-27(29)23-10-14-25(15-11-23)38-32(35)21(5)6/h8-18,21H,3H2,1-2,4-7H3.

What are the key properties of [4-methoxy-2-[4-(2-methylpropanoyloxy)phenyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-2-enoate?

[4-methoxy-2-[4-(2-methylpropanoyloxy)phenyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-2-enoate has a molecular weight of 528.60 g/mol, XLogP of 6.94, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methoxy-2-[4-(2-methylpropanoyloxy)phenyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-2-enoate is sourced from PubChem (CID 134548317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).