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

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

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Related Compounds

Ono 1301
CID 6536812
2-(2-Methyl-4-(3-(4-propyl-6-(trifluoromethyl)pyridin-3-yloxy)propoxy)phenoxy)acetic acid
CID 16007090
(Z)-2-(4-(4-(4-bromophenyl)-6-(pyridin-2-yl)hex-2-en-5-ynyloxy)-2-methylphenoxy)acetic acid
CID 44432841
(Z)-2-(2-methyl-4-(6-phenyl-4-(quinolin-3-yl)hex-2-en-5-ynyloxy)phenoxy)acetic acid
CID 44432855
1-[(2,5-Dimethoxyphenyl)methyl]-7-(2-fluoroethoxy)-6-methoxyisoquinoline;oxalic acid
CID 56675680
(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-(4-pyridin-4-ylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90645044
US10023519, Example 20
CID 118951643
US10023519, Example 26
CID 130365580
US11214557, Example 37
CID 146257842
2-[[5-[2-[(E)-[phenyl(pyridin-3-yl)methylidene]amino]oxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 10455364
(6-{2-[(E)-Phenyl-pyridin-4-yl-methoxyimino]-propyl}-5,6,7,8-tetrahydro-naphthalen-1-yloxy)-acetic acid
CID 15290511
(6-{2-[(E)-Phenyl-pyridin-2-yl-methoxyimino]-propyl}-5,6,7,8-tetrahydro-naphthalen-1-yloxy)-acetic acid
CID 15290512

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).