ethyl 2-[(3-cyano-6-phenyl-4-propan-2-yl-2-pyridinyl)oxy]-2-phenylacetate

C25H24N2O3 — CID 71157377

IUPACethyl 2-[(3-cyano-6-phenyl-4-propan-2-yl-2-pyridinyl)oxy]-2-phenylacetate
SMILESCCOC(=O)C(Oc1nc(-c2ccccc2)cc(C(C)C)c1C#N)c1ccccc1
InChIInChI=1S/C25H24N2O3/c1-4-29-25(28)23(19-13-9-6-10-14-19)30-24-21(16-26)20(17(2)3)15-22(27-24)18-11-7-5-8-12-18/h5-15,17,23H,4H2,1-3H3
InChIKeyHPFHIPLMBVRMIN-UHFFFAOYSA-N
MW400.48 g/mol
LogP5.43
Rot. Bonds7

About ethyl 2-[(3-cyano-6-phenyl-4-propan-2-yl-2-pyridinyl)oxy]-2-phenylacetate

ethyl 2-[(3-cyano-6-phenyl-4-propan-2-yl-2-pyridinyl)oxy]-2-phenylacetate (PubChem CID 71157377) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is ethyl 2-[(3-cyano-6-phenyl-4-propan-2-yl-2-pyridinyl)oxy]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[(3-cyano-6-phenyl-4-propan-2-yl-2-pyridinyl)oxy]-2-phenylacetate
PubChem CID71157377
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Nameethyl 2-[(3-cyano-6-phenyl-4-propan-2-yl-2-pyridinyl)oxy]-2-phenylacetate
SMILESCCOC(=O)C(Oc1nc(-c2ccccc2)cc(C(C)C)c1C#N)c1ccccc1
InChIInChI=1S/C25H24N2O3/c1-4-29-25(28)23(19-13-9-6-10-14-19)30-24-21(16-26)20(17(2)3)15-22(27-24)18-11-7-5-8-12-18/h5-15,17,23H,4H2,1-3H3
InChIKeyHPFHIPLMBVRMIN-UHFFFAOYSA-N
XLogP5.43
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-cyano-6-phenyl-4-propan-2-yl-2-pyridinyl)oxy]-2-phenylacetate?
The IUPAC name of ethyl 2-[(3-cyano-6-phenyl-4-propan-2-yl-2-pyridinyl)oxy]-2-phenylacetate (CID 71157377) is ethyl 2-[(3-cyano-6-phenyl-4-propan-2-yl-2-pyridinyl)oxy]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[(3-cyano-6-phenyl-4-propan-2-yl-2-pyridinyl)oxy]-2-phenylacetate?
The canonical SMILES for ethyl 2-[(3-cyano-6-phenyl-4-propan-2-yl-2-pyridinyl)oxy]-2-phenylacetate is CCOC(=O)C(Oc1nc(-c2ccccc2)cc(C(C)C)c1C#N)c1ccccc1.
What is the InChIKey of ethyl 2-[(3-cyano-6-phenyl-4-propan-2-yl-2-pyridinyl)oxy]-2-phenylacetate?
The InChIKey is HPFHIPLMBVRMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-4-29-25(28)23(19-13-9-6-10-14-19)30-24-21(16-26)20(17(2)3)15-22(27-24)18-11-7-5-8-12-18/h5-15,17,23H,4H2,1-3H3.
What are the key properties of ethyl 2-[(3-cyano-6-phenyl-4-propan-2-yl-2-pyridinyl)oxy]-2-phenylacetate?
ethyl 2-[(3-cyano-6-phenyl-4-propan-2-yl-2-pyridinyl)oxy]-2-phenylacetate has a molecular weight of 400.48 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-cyano-6-phenyl-4-propan-2-yl-2-pyridinyl)oxy]-2-phenylacetate is sourced from PubChem (CID 71157377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).