(Z,2S)-5-[4-(difluoromethoxy)phenyl]-3-oxo-2-pyridin-2-ylpent-4-enenitrile

C17H12F2N2O2 — CID 94217559

IUPAC(Z,2S)-5-[4-(difluoromethoxy)phenyl]-3-oxo-2-pyridin-2-ylpent-4-enenitrile
SMILESN#C[C@@H](C(=O)/C=C\c1ccc(OC(F)F)cc1)c1ccccn1
InChIInChI=1S/C17H12F2N2O2/c18-17(19)23-13-7-4-12(5-8-13)6-9-16(22)14(11-20)15-3-1-2-10-21-15/h1-10,14,17H/b9-6-/t14-/m1/s1
InChIKeyPMJDKMCBGHJUGZ-DEBLGDTFSA-N
MW314.29 g/mol
LogP3.57
Rot. Bonds6

About (Z,2S)-5-[4-(difluoromethoxy)phenyl]-3-oxo-2-pyridin-2-ylpent-4-enenitrile

(Z,2S)-5-[4-(difluoromethoxy)phenyl]-3-oxo-2-pyridin-2-ylpent-4-enenitrile (PubChem CID 94217559) has the molecular formula C17H12F2N2O2 and a molecular weight of 314.29 g/mol. Its IUPAC name is (Z,2S)-5-[4-(difluoromethoxy)phenyl]-3-oxo-2-pyridin-2-ylpent-4-enenitrile.

Molecular Properties

Compound Name(Z,2S)-5-[4-(difluoromethoxy)phenyl]-3-oxo-2-pyridin-2-ylpent-4-enenitrile
PubChem CID94217559
Molecular FormulaC17H12F2N2O2
Molecular Weight314.29 g/mol
Exact Mass314.09
IUPAC Name(Z,2S)-5-[4-(difluoromethoxy)phenyl]-3-oxo-2-pyridin-2-ylpent-4-enenitrile
SMILESN#C[C@@H](C(=O)/C=C\c1ccc(OC(F)F)cc1)c1ccccn1
InChIInChI=1S/C17H12F2N2O2/c18-17(19)23-13-7-4-12(5-8-13)6-9-16(22)14(11-20)15-3-1-2-10-21-15/h1-10,14,17H/b9-6-/t14-/m1/s1
InChIKeyPMJDKMCBGHJUGZ-DEBLGDTFSA-N
XLogP3.57
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,2S)-5-[4-(difluoromethoxy)phenyl]-3-oxo-2-pyridin-2-ylpent-4-enenitrile?
The IUPAC name of (Z,2S)-5-[4-(difluoromethoxy)phenyl]-3-oxo-2-pyridin-2-ylpent-4-enenitrile (CID 94217559) is (Z,2S)-5-[4-(difluoromethoxy)phenyl]-3-oxo-2-pyridin-2-ylpent-4-enenitrile.
What is the SMILES notation for (Z,2S)-5-[4-(difluoromethoxy)phenyl]-3-oxo-2-pyridin-2-ylpent-4-enenitrile?
The canonical SMILES for (Z,2S)-5-[4-(difluoromethoxy)phenyl]-3-oxo-2-pyridin-2-ylpent-4-enenitrile is N#C[C@@H](C(=O)/C=C\c1ccc(OC(F)F)cc1)c1ccccn1.
What is the InChIKey of (Z,2S)-5-[4-(difluoromethoxy)phenyl]-3-oxo-2-pyridin-2-ylpent-4-enenitrile?
The InChIKey is PMJDKMCBGHJUGZ-DEBLGDTFSA-N. The full InChI is InChI=1S/C17H12F2N2O2/c18-17(19)23-13-7-4-12(5-8-13)6-9-16(22)14(11-20)15-3-1-2-10-21-15/h1-10,14,17H/b9-6-/t14-/m1/s1.
What are the key properties of (Z,2S)-5-[4-(difluoromethoxy)phenyl]-3-oxo-2-pyridin-2-ylpent-4-enenitrile?
(Z,2S)-5-[4-(difluoromethoxy)phenyl]-3-oxo-2-pyridin-2-ylpent-4-enenitrile has a molecular weight of 314.29 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S)-5-[4-(difluoromethoxy)phenyl]-3-oxo-2-pyridin-2-ylpent-4-enenitrile is sourced from PubChem (CID 94217559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).