[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[(E)-3-[4-(4-propylphenyl)phenyl]prop-2-enoyl]oxyphenyl] 2-(hydroxymethyl)prop-2-enoate

C39H36O8 — CID 146667987

About [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[(E)-3-[4-(4-propylphenyl)phenyl]prop-2-enoyl]oxyphenyl] 2-(hydroxymethyl)prop-2-enoate

[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[(E)-3-[4-(4-propylphenyl)phenyl]prop-2-enoyl]oxyphenyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 146667987) has the molecular formula C39H36O8 and a molecular weight of 632.71 g/mol. Its IUPAC name is [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[(E)-3-[4-(4-propylphenyl)phenyl]prop-2-enoyl]oxyphenyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[(E)-3-[4-(4-propylphenyl)phenyl]prop-2-enoyl]oxyphenyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 146667987
• Molecular Formula: C39H36O8
• Molecular Weight: 632.71 g/mol
• Exact Mass: 632.24
• IUPAC Name: [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[(E)-3-[4-(4-propylphenyl)phenyl]prop-2-enoyl]oxyphenyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(COC)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)CO)c(OC(=O)/C=C/c3ccc(-c4ccc(CCC)cc4)cc3)c2)cc1
• InChI: InChI=1S/C39H36O8/c1-5-6-28-7-12-30(13-8-28)31-14-9-29(10-15-31)11-22-37(41)46-36-23-33(18-21-35(36)47-38(42)26(2)24-40)32-16-19-34(20-17-32)45-39(43)27(3)25-44-4/h7-23,40H,2-3,5-6,24-25H2,1,4H3/b22-11+
• InChIKey: URPDAOHZTHTARP-SSDVNMTOSA-N
• XLogP: 7.15
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.71
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[(E)-3-[4-(4-propylphenyl)phenyl]prop-2-enoyl]oxyphenyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[(E)-3-[4-(4-propylphenyl)phenyl]prop-2-enoyl]oxyphenyl] 2-(hydroxymethyl)prop-2-enoate (CID 146667987) is [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[(E)-3-[4-(4-propylphenyl)phenyl]prop-2-enoyl]oxyphenyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[(E)-3-[4-(4-propylphenyl)phenyl]prop-2-enoyl]oxyphenyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[(E)-3-[4-(4-propylphenyl)phenyl]prop-2-enoyl]oxyphenyl] 2-(hydroxymethyl)prop-2-enoate is C=C(COC)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)CO)c(OC(=O)/C=C/c3ccc(-c4ccc(CCC)cc4)cc3)c2)cc1.

What is the InChIKey of [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[(E)-3-[4-(4-propylphenyl)phenyl]prop-2-enoyl]oxyphenyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is URPDAOHZTHTARP-SSDVNMTOSA-N. The full InChI is InChI=1S/C39H36O8/c1-5-6-28-7-12-30(13-8-28)31-14-9-29(10-15-31)11-22-37(41)46-36-23-33(18-21-35(36)47-38(42)26(2)24-40)32-16-19-34(20-17-32)45-39(43)27(3)25-44-4/h7-23,40H,2-3,5-6,24-25H2,1,4H3/b22-11+.

What are the key properties of [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[(E)-3-[4-(4-propylphenyl)phenyl]prop-2-enoyl]oxyphenyl] 2-(hydroxymethyl)prop-2-enoate?

[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[(E)-3-[4-(4-propylphenyl)phenyl]prop-2-enoyl]oxyphenyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 632.71 g/mol, XLogP of 7.15, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-[(E)-3-[4-(4-propylphenyl)phenyl]prop-2-enoyl]oxyphenyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 146667987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).