[4-[3-[(E)-3-[4-(4-butylphenyl)phenyl]prop-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate

C39H36O7 — CID 146667989

About [4-[3-[(E)-3-[4-(4-butylphenyl)phenyl]prop-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate

[4-[3-[(E)-3-[4-(4-butylphenyl)phenyl]prop-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 146667989) has the molecular formula C39H36O7 and a molecular weight of 616.71 g/mol. Its IUPAC name is [4-[3-[(E)-3-[4-(4-butylphenyl)phenyl]prop-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-[3-[(E)-3-[4-(4-butylphenyl)phenyl]prop-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
• PubChem CID: 146667989
• Molecular Formula: C39H36O7
• Molecular Weight: 616.71 g/mol
• Exact Mass: 616.25
• IUPAC Name: [4-[3-[(E)-3-[4-(4-butylphenyl)phenyl]prop-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)CO)cc2)cc1OC(=O)/C=C/c1ccc(-c2ccc(CCCC)cc2)cc1
• InChI: InChI=1S/C39H36O7/c1-5-6-7-28-8-13-30(14-9-28)31-15-10-29(11-16-31)12-23-37(41)45-36-24-33(19-22-35(36)46-38(42)26(2)3)32-17-20-34(21-18-32)44-39(43)27(4)25-40/h8-24,40H,2,4-7,25H2,1,3H3/b23-12+
• InChIKey: LGNIWVQVEIKGOK-FSJBWODESA-N
• XLogP: 7.92
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.71
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
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-[(E)-3-[4-(4-butylphenyl)phenyl]prop-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?

The IUPAC name of [4-[3-[(E)-3-[4-(4-butylphenyl)phenyl]prop-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate (CID 146667989) is [4-[3-[(E)-3-[4-(4-butylphenyl)phenyl]prop-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate.

What is the SMILES notation for [4-[3-[(E)-3-[4-(4-butylphenyl)phenyl]prop-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?

The canonical SMILES for [4-[3-[(E)-3-[4-(4-butylphenyl)phenyl]prop-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)CO)cc2)cc1OC(=O)/C=C/c1ccc(-c2ccc(CCCC)cc2)cc1.

What is the InChIKey of [4-[3-[(E)-3-[4-(4-butylphenyl)phenyl]prop-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?

The InChIKey is LGNIWVQVEIKGOK-FSJBWODESA-N. The full InChI is InChI=1S/C39H36O7/c1-5-6-7-28-8-13-30(14-9-28)31-15-10-29(11-16-31)12-23-37(41)45-36-24-33(19-22-35(36)46-38(42)26(2)3)32-17-20-34(21-18-32)44-39(43)27(4)25-40/h8-24,40H,2,4-7,25H2,1,3H3/b23-12+.

What are the key properties of [4-[3-[(E)-3-[4-(4-butylphenyl)phenyl]prop-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?

[4-[3-[(E)-3-[4-(4-butylphenyl)phenyl]prop-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 616.71 g/mol, XLogP of 7.92, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[(E)-3-[4-(4-butylphenyl)phenyl]prop-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 146667989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).