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

C28H28O5 — CID 71450449

IUPAC2-methyl-2-[4-[3-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]propyl]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(CCCOc2ccc(C(=O)/C=C/c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C28H28O5/c1-28(2,27(30)31)33-25-15-10-22(11-16-25)9-6-20-32-24-17-13-23(14-18-24)26(29)19-12-21-7-4-3-5-8-21/h3-5,7-8,10-19H,6,9,20H2,1-2H3,(H,30,31)/b19-12+
InChIKeyKZPLJPWJYILVEI-XDHOZWIPSA-N
MW444.53 g/mol
LogP5.84
Rot. Bonds11

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

2-methyl-2-[4-[3-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]propyl]phenoxy]propanoic acid (PubChem CID 71450449) has the molecular formula C28H28O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]propyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[3-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]propyl]phenoxy]propanoic acid
PubChem CID71450449
Molecular FormulaC28H28O5
Molecular Weight444.53 g/mol
Exact Mass444.19
IUPAC Name2-methyl-2-[4-[3-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]propyl]phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(CCCOc2ccc(C(=O)/C=C/c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C28H28O5/c1-28(2,27(30)31)33-25-15-10-22(11-16-25)9-6-20-32-24-17-13-23(14-18-24)26(29)19-12-21-7-4-3-5-8-21/h3-5,7-8,10-19H,6,9,20H2,1-2H3,(H,30,31)/b19-12+
InChIKeyKZPLJPWJYILVEI-XDHOZWIPSA-N
XLogP5.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]propyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[3-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]propyl]phenoxy]propanoic acid (CID 71450449) is 2-methyl-2-[4-[3-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]propyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[3-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]propyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[3-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]propyl]phenoxy]propanoic acid is CC(C)(Oc1ccc(CCCOc2ccc(C(=O)/C=C/c3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-[3-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]propyl]phenoxy]propanoic acid?
The InChIKey is KZPLJPWJYILVEI-XDHOZWIPSA-N. The full InChI is InChI=1S/C28H28O5/c1-28(2,27(30)31)33-25-15-10-22(11-16-25)9-6-20-32-24-17-13-23(14-18-24)26(29)19-12-21-7-4-3-5-8-21/h3-5,7-8,10-19H,6,9,20H2,1-2H3,(H,30,31)/b19-12+.
What are the key properties of 2-methyl-2-[4-[3-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]propyl]phenoxy]propanoic acid?
2-methyl-2-[4-[3-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]propyl]phenoxy]propanoic acid has a molecular weight of 444.53 g/mol, XLogP of 5.84, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[3-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]propyl]phenoxy]propanoic acid is sourced from PubChem (CID 71450449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).