ethyl 2-[[6-(2-bromophenyl)-3-cyano-4-(4-fluorophenyl)-2-pyridinyl]oxy]-2-phenylacetate

C28H20BrFN2O3 — CID 143568604

IUPACethyl 2-[[6-(2-bromophenyl)-3-cyano-4-(4-fluorophenyl)-2-pyridinyl]oxy]-2-phenylacetate
SMILESCCOC(=O)C(Oc1nc(-c2ccccc2Br)cc(-c2ccc(F)cc2)c1C#N)c1ccccc1
InChIInChI=1S/C28H20BrFN2O3/c1-2-34-28(33)26(19-8-4-3-5-9-19)35-27-23(17-31)22(18-12-14-20(30)15-13-18)16-25(32-27)21-10-6-7-11-24(21)29/h3-16,26H,2H2,1H3
InChIKeyPEEXYSKDRLYDPT-UHFFFAOYSA-N
MW531.38 g/mol
LogP6.87
Rot. Bonds7

About ethyl 2-[[6-(2-bromophenyl)-3-cyano-4-(4-fluorophenyl)-2-pyridinyl]oxy]-2-phenylacetate

ethyl 2-[[6-(2-bromophenyl)-3-cyano-4-(4-fluorophenyl)-2-pyridinyl]oxy]-2-phenylacetate (PubChem CID 143568604) has the molecular formula C28H20BrFN2O3 and a molecular weight of 531.38 g/mol. Its IUPAC name is ethyl 2-[[6-(2-bromophenyl)-3-cyano-4-(4-fluorophenyl)-2-pyridinyl]oxy]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[[6-(2-bromophenyl)-3-cyano-4-(4-fluorophenyl)-2-pyridinyl]oxy]-2-phenylacetate
PubChem CID143568604
Molecular FormulaC28H20BrFN2O3
Molecular Weight531.38 g/mol
Exact Mass530.06
IUPAC Nameethyl 2-[[6-(2-bromophenyl)-3-cyano-4-(4-fluorophenyl)-2-pyridinyl]oxy]-2-phenylacetate
SMILESCCOC(=O)C(Oc1nc(-c2ccccc2Br)cc(-c2ccc(F)cc2)c1C#N)c1ccccc1
InChIInChI=1S/C28H20BrFN2O3/c1-2-34-28(33)26(19-8-4-3-5-9-19)35-27-23(17-31)22(18-12-14-20(30)15-13-18)16-25(32-27)21-10-6-7-11-24(21)29/h3-16,26H,2H2,1H3
InChIKeyPEEXYSKDRLYDPT-UHFFFAOYSA-N
XLogP6.87
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.38
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[6-(2-bromophenyl)-3-cyano-4-(4-fluorophenyl)-2-pyridinyl]oxy]-2-phenylacetate with MolForge

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Related Compounds

ethyl 2-[[3-amino-6-(2-bromophenyl)-4-(4-nitrosophenyl)-2-pyridinyl]oxy]-2-phenylacetate
CID 89319914
ethyl 2-[(3-cyano-4-phenyl-6-thiophen-2-yl-2-pyridinyl)oxy]-2-phenylacetate
CID 143568553
ethyl 2-[(3-cyano-6-phenyl-4-propan-2-yl-2-pyridinyl)oxy]-2-phenylacetate
CID 71157377
ethyl (2R)-2-[3-(4-fluorophenyl)-2-oxochromen-7-yl]oxy-2-phenylacetate
CID 2062748
ethyl 2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]propanoate
CID 3960465
2-ethoxy-6-(2-hydroxy-3-oxocyclohepta-1,4,6-trien-1-yl)-4-phenylpyridine-3-carbonitrile
CID 135753503
ethyl 2-(3-cyanophenoxy)-2-phenylacetate
CID 103601165
6-(4-bromophenyl)-2-ethoxy-4-phenylpyridine-3-carbonitrile
CID 3112245
ethyl 2-(2-fluorophenoxy)-2-phenylacetate
CID 117059060
2-ethoxy-4-(4-fluorophenyl)-6-thiophen-2-ylpyridine-3-carbonitrile
CID 10969383
prop-2-enyl 2-[[4-[5-(4-bromophenyl)furan-2-yl]-3-cyano-6-thiophen-2-yl-2-pyridinyl]oxy]-2-phenylacetate
CID 143568593
ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 129391195

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(2-bromophenyl)-3-cyano-4-(4-fluorophenyl)-2-pyridinyl]oxy]-2-phenylacetate?
The IUPAC name of ethyl 2-[[6-(2-bromophenyl)-3-cyano-4-(4-fluorophenyl)-2-pyridinyl]oxy]-2-phenylacetate (CID 143568604) is ethyl 2-[[6-(2-bromophenyl)-3-cyano-4-(4-fluorophenyl)-2-pyridinyl]oxy]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[[6-(2-bromophenyl)-3-cyano-4-(4-fluorophenyl)-2-pyridinyl]oxy]-2-phenylacetate?
The canonical SMILES for ethyl 2-[[6-(2-bromophenyl)-3-cyano-4-(4-fluorophenyl)-2-pyridinyl]oxy]-2-phenylacetate is CCOC(=O)C(Oc1nc(-c2ccccc2Br)cc(-c2ccc(F)cc2)c1C#N)c1ccccc1.
What is the InChIKey of ethyl 2-[[6-(2-bromophenyl)-3-cyano-4-(4-fluorophenyl)-2-pyridinyl]oxy]-2-phenylacetate?
The InChIKey is PEEXYSKDRLYDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrFN2O3/c1-2-34-28(33)26(19-8-4-3-5-9-19)35-27-23(17-31)22(18-12-14-20(30)15-13-18)16-25(32-27)21-10-6-7-11-24(21)29/h3-16,26H,2H2,1H3.
What are the key properties of ethyl 2-[[6-(2-bromophenyl)-3-cyano-4-(4-fluorophenyl)-2-pyridinyl]oxy]-2-phenylacetate?
ethyl 2-[[6-(2-bromophenyl)-3-cyano-4-(4-fluorophenyl)-2-pyridinyl]oxy]-2-phenylacetate has a molecular weight of 531.38 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(2-bromophenyl)-3-cyano-4-(4-fluorophenyl)-2-pyridinyl]oxy]-2-phenylacetate is sourced from PubChem (CID 143568604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).