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

C34H28N2O4 — CID 10324652

IUPAC2-[4-[3,3-bis(4-pyridin-2-ylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
SMILESCc1cc(OCC=C(c2ccc(-c3ccccn3)cc2)c2ccc(-c3ccccn3)cc2)ccc1OCC(=O)O
InChIInChI=1S/C34H28N2O4/c1-24-22-29(16-17-33(24)40-23-34(37)38)39-21-18-30(25-8-12-27(13-9-25)31-6-2-4-19-35-31)26-10-14-28(15-11-26)32-7-3-5-20-36-32/h2-20,22H,21,23H2,1H3,(H,37,38)
InChIKeyGSTRHEMBXQKCQK-UHFFFAOYSA-N
MW528.61 g/mol
LogP7.09
Rot. Bonds10

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

2-[4-[3,3-bis(4-pyridin-2-ylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid (PubChem CID 10324652) has the molecular formula C34H28N2O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is 2-[4-[3,3-bis(4-pyridin-2-ylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3,3-bis(4-pyridin-2-ylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
PubChem CID10324652
Molecular FormulaC34H28N2O4
Molecular Weight528.61 g/mol
Exact Mass528.20
IUPAC Name2-[4-[3,3-bis(4-pyridin-2-ylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
SMILESCc1cc(OCC=C(c2ccc(-c3ccccn3)cc2)c2ccc(-c3ccccn3)cc2)ccc1OCC(=O)O
InChIInChI=1S/C34H28N2O4/c1-24-22-29(16-17-33(24)40-23-34(37)38)39-21-18-30(25-8-12-27(13-9-25)31-6-2-4-19-35-31)26-10-14-28(15-11-26)32-7-3-5-20-36-32/h2-20,22H,21,23H2,1H3,(H,37,38)
InChIKeyGSTRHEMBXQKCQK-UHFFFAOYSA-N
XLogP7.09
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,3-bis(4-pyridin-2-ylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3,3-bis(4-pyridin-2-ylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid (CID 10324652) is 2-[4-[3,3-bis(4-pyridin-2-ylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3,3-bis(4-pyridin-2-ylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3,3-bis(4-pyridin-2-ylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid is Cc1cc(OCC=C(c2ccc(-c3ccccn3)cc2)c2ccc(-c3ccccn3)cc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[3,3-bis(4-pyridin-2-ylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid?
The InChIKey is GSTRHEMBXQKCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O4/c1-24-22-29(16-17-33(24)40-23-34(37)38)39-21-18-30(25-8-12-27(13-9-25)31-6-2-4-19-35-31)26-10-14-28(15-11-26)32-7-3-5-20-36-32/h2-20,22H,21,23H2,1H3,(H,37,38).
What are the key properties of 2-[4-[3,3-bis(4-pyridin-2-ylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid?
2-[4-[3,3-bis(4-pyridin-2-ylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid has a molecular weight of 528.61 g/mol, XLogP of 7.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,3-bis(4-pyridin-2-ylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 10324652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).