3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]propanenitrile

C19H18N2O3 — CID 135555982

IUPAC3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]propanenitrile
SMILESCc1cc(O)c(C(=O)/C=C/c2cccc(CCC#N)c2)c(=O)n1C
InChIInChI=1S/C19H18N2O3/c1-13-11-17(23)18(19(24)21(13)2)16(22)9-8-15-6-3-5-14(12-15)7-4-10-20/h3,5-6,8-9,11-12,23H,4,7H2,1-2H3/b9-8+
InChIKeyMIDMLEQVRYUECM-CMDGGOBGSA-N
MW322.36 g/mol
LogP2.75
Rot. Bonds5

About 3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]propanenitrile

3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]propanenitrile (PubChem CID 135555982) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]propanenitrile.

Molecular Properties

Compound Name3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]propanenitrile
PubChem CID135555982
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]propanenitrile
SMILESCc1cc(O)c(C(=O)/C=C/c2cccc(CCC#N)c2)c(=O)n1C
InChIInChI=1S/C19H18N2O3/c1-13-11-17(23)18(19(24)21(13)2)16(22)9-8-15-6-3-5-14(12-15)7-4-10-20/h3,5-6,8-9,11-12,23H,4,7H2,1-2H3/b9-8+
InChIKeyMIDMLEQVRYUECM-CMDGGOBGSA-N
XLogP2.75
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]propanenitrile?
The IUPAC name of 3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]propanenitrile (CID 135555982) is 3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]propanenitrile.
What is the SMILES notation for 3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]propanenitrile?
The canonical SMILES for 3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]propanenitrile is Cc1cc(O)c(C(=O)/C=C/c2cccc(CCC#N)c2)c(=O)n1C.
What is the InChIKey of 3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]propanenitrile?
The InChIKey is MIDMLEQVRYUECM-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-13-11-17(23)18(19(24)21(13)2)16(22)9-8-15-6-3-5-14(12-15)7-4-10-20/h3,5-6,8-9,11-12,23H,4,7H2,1-2H3/b9-8+.
What are the key properties of 3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]propanenitrile?
3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]propanenitrile has a molecular weight of 322.36 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-3-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]propanenitrile is sourced from PubChem (CID 135555982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).