2-[4-[2-ethoxy-3,3-bis(4-pyridin-2-ylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid

C36H32N2O5 — CID 10370835

IUPAC2-[4-[2-ethoxy-3,3-bis(4-pyridin-2-ylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
SMILESCCOC(COc1ccc(OCC(=O)O)c(C)c1)=C(c1ccc(-c2ccccn2)cc1)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C36H32N2O5/c1-3-41-34(23-42-30-18-19-33(25(2)22-30)43-24-35(39)40)36(28-14-10-26(11-15-28)31-8-4-6-20-37-31)29-16-12-27(13-17-29)32-9-5-7-21-38-32/h4-22H,3,23-24H2,1-2H3,(H,39,40)
InChIKeyRCPUPIDUNGDVLI-UHFFFAOYSA-N
MW572.66 g/mol
LogP7.46
Rot. Bonds12

About 2-[4-[2-ethoxy-3,3-bis(4-pyridin-2-ylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid

2-[4-[2-ethoxy-3,3-bis(4-pyridin-2-ylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid (PubChem CID 10370835) has the molecular formula C36H32N2O5 and a molecular weight of 572.66 g/mol. Its IUPAC name is 2-[4-[2-ethoxy-3,3-bis(4-pyridin-2-ylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-ethoxy-3,3-bis(4-pyridin-2-ylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
PubChem CID10370835
Molecular FormulaC36H32N2O5
Molecular Weight572.66 g/mol
Exact Mass572.23
IUPAC Name2-[4-[2-ethoxy-3,3-bis(4-pyridin-2-ylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
SMILESCCOC(COc1ccc(OCC(=O)O)c(C)c1)=C(c1ccc(-c2ccccn2)cc1)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C36H32N2O5/c1-3-41-34(23-42-30-18-19-33(25(2)22-30)43-24-35(39)40)36(28-14-10-26(11-15-28)31-8-4-6-20-37-31)29-16-12-27(13-17-29)32-9-5-7-21-38-32/h4-22H,3,23-24H2,1-2H3,(H,39,40)
InChIKeyRCPUPIDUNGDVLI-UHFFFAOYSA-N
XLogP7.46
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.66
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-ethoxy-3,3-bis(4-pyridin-2-ylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-ethoxy-3,3-bis(4-pyridin-2-ylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid (CID 10370835) is 2-[4-[2-ethoxy-3,3-bis(4-pyridin-2-ylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-ethoxy-3,3-bis(4-pyridin-2-ylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-ethoxy-3,3-bis(4-pyridin-2-ylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid is CCOC(COc1ccc(OCC(=O)O)c(C)c1)=C(c1ccc(-c2ccccn2)cc1)c1ccc(-c2ccccn2)cc1.
What is the InChIKey of 2-[4-[2-ethoxy-3,3-bis(4-pyridin-2-ylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid?
The InChIKey is RCPUPIDUNGDVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O5/c1-3-41-34(23-42-30-18-19-33(25(2)22-30)43-24-35(39)40)36(28-14-10-26(11-15-28)31-8-4-6-20-37-31)29-16-12-27(13-17-29)32-9-5-7-21-38-32/h4-22H,3,23-24H2,1-2H3,(H,39,40).
What are the key properties of 2-[4-[2-ethoxy-3,3-bis(4-pyridin-2-ylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid?
2-[4-[2-ethoxy-3,3-bis(4-pyridin-2-ylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid has a molecular weight of 572.66 g/mol, XLogP of 7.46, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-ethoxy-3,3-bis(4-pyridin-2-ylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 10370835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).