[4-[3-[2-(2,2-dimethylpropanoyloxy)-6-ethoxy-4-methoxy-3,5-dipropylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate

C34H46O7 — CID 173245326

About [4-[3-[2-(2,2-dimethylpropanoyloxy)-6-ethoxy-4-methoxy-3,5-dipropylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate

[4-[3-[2-(2,2-dimethylpropanoyloxy)-6-ethoxy-4-methoxy-3,5-dipropylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 173245326) has the molecular formula C34H46O7 and a molecular weight of 566.74 g/mol. Its IUPAC name is [4-[3-[2-(2,2-dimethylpropanoyloxy)-6-ethoxy-4-methoxy-3,5-dipropylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[3-[2-(2,2-dimethylpropanoyloxy)-6-ethoxy-4-methoxy-3,5-dipropylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
• PubChem CID: 173245326
• Molecular Formula: C34H46O7
• Molecular Weight: 566.74 g/mol
• Exact Mass: 566.32
• IUPAC Name: [4-[3-[2-(2,2-dimethylpropanoyloxy)-6-ethoxy-4-methoxy-3,5-dipropylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
• SMILES: CCCc1c(OCC)c(C=CC(=O)c2ccc(OC(=O)C(C)(C)C)cc2)c(OC(=O)C(C)(C)C)c(CCC)c1OC
• InChI: InChI=1S/C34H46O7/c1-11-14-24-28(38-10)25(15-12-2)30(41-32(37)34(7,8)9)26(29(24)39-13-3)20-21-27(35)22-16-18-23(19-17-22)40-31(36)33(4,5)6/h16-21H,11-15H2,1-10H3
• InChIKey: ZGNJAMSESYMPBX-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.74
LogP ≤ 5	7.80
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-[3-[2-(2,2-dimethylpropanoyloxy)-6-ethoxy-4-methoxy-3,5-dipropylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?

The IUPAC name of [4-[3-[2-(2,2-dimethylpropanoyloxy)-6-ethoxy-4-methoxy-3,5-dipropylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate (CID 173245326) is [4-[3-[2-(2,2-dimethylpropanoyloxy)-6-ethoxy-4-methoxy-3,5-dipropylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[3-[2-(2,2-dimethylpropanoyloxy)-6-ethoxy-4-methoxy-3,5-dipropylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?

The canonical SMILES for [4-[3-[2-(2,2-dimethylpropanoyloxy)-6-ethoxy-4-methoxy-3,5-dipropylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate is CCCc1c(OCC)c(C=CC(=O)c2ccc(OC(=O)C(C)(C)C)cc2)c(OC(=O)C(C)(C)C)c(CCC)c1OC.

What is the InChIKey of [4-[3-[2-(2,2-dimethylpropanoyloxy)-6-ethoxy-4-methoxy-3,5-dipropylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?

The InChIKey is ZGNJAMSESYMPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O7/c1-11-14-24-28(38-10)25(15-12-2)30(41-32(37)34(7,8)9)26(29(24)39-13-3)20-21-27(35)22-16-18-23(19-17-22)40-31(36)33(4,5)6/h16-21H,11-15H2,1-10H3.

What are the key properties of [4-[3-[2-(2,2-dimethylpropanoyloxy)-6-ethoxy-4-methoxy-3,5-dipropylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate?

[4-[3-[2-(2,2-dimethylpropanoyloxy)-6-ethoxy-4-methoxy-3,5-dipropylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 566.74 g/mol, XLogP of 7.80, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[2-(2,2-dimethylpropanoyloxy)-6-ethoxy-4-methoxy-3,5-dipropylphenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 173245326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).