2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid

C30H26INO4 — CID 67145741

IUPAC2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid
SMILESCc1cc(OC/C=C(\c2ccc(I)cc2)c2ccc(-c3ccccc3)nc2)ccc1OC(C)C(=O)O
InChIInChI=1S/C30H26INO4/c1-20-18-26(13-15-29(20)36-21(2)30(33)34)35-17-16-27(22-8-11-25(31)12-9-22)24-10-14-28(32-19-24)23-6-4-3-5-7-23/h3-16,18-19,21H,17H2,1-2H3,(H,33,34)/b27-16+
InChIKeyADVOHEKVORNXJE-JVWAILMASA-N
MW591.45 g/mol
LogP7.02
Rot. Bonds9

About 2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid

2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid (PubChem CID 67145741) has the molecular formula C30H26INO4 and a molecular weight of 591.45 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid
PubChem CID67145741
Molecular FormulaC30H26INO4
Molecular Weight591.45 g/mol
Exact Mass591.09
IUPAC Name2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid
SMILESCc1cc(OC/C=C(\c2ccc(I)cc2)c2ccc(-c3ccccc3)nc2)ccc1OC(C)C(=O)O
InChIInChI=1S/C30H26INO4/c1-20-18-26(13-15-29(20)36-21(2)30(33)34)35-17-16-27(22-8-11-25(31)12-9-22)24-10-14-28(32-19-24)23-6-4-3-5-7-23/h3-16,18-19,21H,17H2,1-2H3,(H,33,34)/b27-16+
InChIKeyADVOHEKVORNXJE-JVWAILMASA-N
XLogP7.02
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.45
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid?
The IUPAC name of 2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid (CID 67145741) is 2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid?
The canonical SMILES for 2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid is Cc1cc(OC/C=C(\c2ccc(I)cc2)c2ccc(-c3ccccc3)nc2)ccc1OC(C)C(=O)O.
What is the InChIKey of 2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid?
The InChIKey is ADVOHEKVORNXJE-JVWAILMASA-N. The full InChI is InChI=1S/C30H26INO4/c1-20-18-26(13-15-29(20)36-21(2)30(33)34)35-17-16-27(22-8-11-25(31)12-9-22)24-10-14-28(32-19-24)23-6-4-3-5-7-23/h3-16,18-19,21H,17H2,1-2H3,(H,33,34)/b27-16+.
What are the key properties of 2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid?
2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid has a molecular weight of 591.45 g/mol, XLogP of 7.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid is sourced from PubChem (CID 67145741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).