2-methyl-2-[4-[[4-[(E)-3-phenylprop-2-enoyl]phenoxy]methyl]phenoxy]propanoic acid

C26H24O5 — CID 71452277

IUPAC2-methyl-2-[4-[[4-[(E)-3-phenylprop-2-enoyl]phenoxy]methyl]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(COc2ccc(C(=O)/C=C/c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H24O5/c1-26(2,25(28)29)31-23-13-8-20(9-14-23)18-30-22-15-11-21(12-16-22)24(27)17-10-19-6-4-3-5-7-19/h3-17H,18H2,1-2H3,(H,28,29)/b17-10+
InChIKeyPBWXOKLHAOZLJP-LICLKQGHSA-N
MW416.47 g/mol
LogP5.40
Rot. Bonds9

About 2-methyl-2-[4-[[4-[(E)-3-phenylprop-2-enoyl]phenoxy]methyl]phenoxy]propanoic acid

2-methyl-2-[4-[[4-[(E)-3-phenylprop-2-enoyl]phenoxy]methyl]phenoxy]propanoic acid (PubChem CID 71452277) has the molecular formula C26H24O5 and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-methyl-2-[4-[[4-[(E)-3-phenylprop-2-enoyl]phenoxy]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[4-[(E)-3-phenylprop-2-enoyl]phenoxy]methyl]phenoxy]propanoic acid
PubChem CID71452277
Molecular FormulaC26H24O5
Molecular Weight416.47 g/mol
Exact Mass416.16
IUPAC Name2-methyl-2-[4-[[4-[(E)-3-phenylprop-2-enoyl]phenoxy]methyl]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(COc2ccc(C(=O)/C=C/c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H24O5/c1-26(2,25(28)29)31-23-13-8-20(9-14-23)18-30-22-15-11-21(12-16-22)24(27)17-10-19-6-4-3-5-7-19/h3-17H,18H2,1-2H3,(H,28,29)/b17-10+
InChIKeyPBWXOKLHAOZLJP-LICLKQGHSA-N
XLogP5.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[4-[(E)-3-phenylprop-2-enoyl]phenoxy]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[4-[(E)-3-phenylprop-2-enoyl]phenoxy]methyl]phenoxy]propanoic acid (CID 71452277) is 2-methyl-2-[4-[[4-[(E)-3-phenylprop-2-enoyl]phenoxy]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[4-[(E)-3-phenylprop-2-enoyl]phenoxy]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[4-[(E)-3-phenylprop-2-enoyl]phenoxy]methyl]phenoxy]propanoic acid is CC(C)(Oc1ccc(COc2ccc(C(=O)/C=C/c3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-[[4-[(E)-3-phenylprop-2-enoyl]phenoxy]methyl]phenoxy]propanoic acid?
The InChIKey is PBWXOKLHAOZLJP-LICLKQGHSA-N. The full InChI is InChI=1S/C26H24O5/c1-26(2,25(28)29)31-23-13-8-20(9-14-23)18-30-22-15-11-21(12-16-22)24(27)17-10-19-6-4-3-5-7-19/h3-17H,18H2,1-2H3,(H,28,29)/b17-10+.
What are the key properties of 2-methyl-2-[4-[[4-[(E)-3-phenylprop-2-enoyl]phenoxy]methyl]phenoxy]propanoic acid?
2-methyl-2-[4-[[4-[(E)-3-phenylprop-2-enoyl]phenoxy]methyl]phenoxy]propanoic acid has a molecular weight of 416.47 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[4-[(E)-3-phenylprop-2-enoyl]phenoxy]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 71452277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).