1-[(E)-3-(2,3-difluorophenyl)-2-(dimethylamino)-3-oxoprop-1-enoxy]cyclohexa-2,4-diene-1-carbonitrile

C18H16F2N2O2 — CID 139208389

IUPAC1-[(E)-3-(2,3-difluorophenyl)-2-(dimethylamino)-3-oxoprop-1-enoxy]cyclohexa-2,4-diene-1-carbonitrile
SMILESCN(C)/C(=C/OC1(C#N)C=CC=CC1)C(=O)c1cccc(F)c1F
InChIInChI=1S/C18H16F2N2O2/c1-22(2)15(11-24-18(12-21)9-4-3-5-10-18)17(23)13-7-6-8-14(19)16(13)20/h3-9,11H,10H2,1-2H3/b15-11+
InChIKeyZILLCXHICUQIMU-RVDMUPIBSA-N
MW330.33 g/mol
LogP3.35
Rot. Bonds5

About 1-[(E)-3-(2,3-difluorophenyl)-2-(dimethylamino)-3-oxoprop-1-enoxy]cyclohexa-2,4-diene-1-carbonitrile

1-[(E)-3-(2,3-difluorophenyl)-2-(dimethylamino)-3-oxoprop-1-enoxy]cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 139208389) has the molecular formula C18H16F2N2O2 and a molecular weight of 330.33 g/mol. Its IUPAC name is 1-[(E)-3-(2,3-difluorophenyl)-2-(dimethylamino)-3-oxoprop-1-enoxy]cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name1-[(E)-3-(2,3-difluorophenyl)-2-(dimethylamino)-3-oxoprop-1-enoxy]cyclohexa-2,4-diene-1-carbonitrile
PubChem CID139208389
Molecular FormulaC18H16F2N2O2
Molecular Weight330.33 g/mol
Exact Mass330.12
IUPAC Name1-[(E)-3-(2,3-difluorophenyl)-2-(dimethylamino)-3-oxoprop-1-enoxy]cyclohexa-2,4-diene-1-carbonitrile
SMILESCN(C)/C(=C/OC1(C#N)C=CC=CC1)C(=O)c1cccc(F)c1F
InChIInChI=1S/C18H16F2N2O2/c1-22(2)15(11-24-18(12-21)9-4-3-5-10-18)17(23)13-7-6-8-14(19)16(13)20/h3-9,11H,10H2,1-2H3/b15-11+
InChIKeyZILLCXHICUQIMU-RVDMUPIBSA-N
XLogP3.35
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(E)-3-(2,3-difluorophenyl)-2-(dimethylamino)-3-oxoprop-1-enoxy]cyclohexa-2,4-diene-1-carbonitrile 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 1-[(E)-3-(2,3-difluorophenyl)-2-(dimethylamino)-3-oxoprop-1-enoxy]cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 1-[(E)-3-(2,3-difluorophenyl)-2-(dimethylamino)-3-oxoprop-1-enoxy]cyclohexa-2,4-diene-1-carbonitrile (CID 139208389) is 1-[(E)-3-(2,3-difluorophenyl)-2-(dimethylamino)-3-oxoprop-1-enoxy]cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 1-[(E)-3-(2,3-difluorophenyl)-2-(dimethylamino)-3-oxoprop-1-enoxy]cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 1-[(E)-3-(2,3-difluorophenyl)-2-(dimethylamino)-3-oxoprop-1-enoxy]cyclohexa-2,4-diene-1-carbonitrile is CN(C)/C(=C/OC1(C#N)C=CC=CC1)C(=O)c1cccc(F)c1F.
What is the InChIKey of 1-[(E)-3-(2,3-difluorophenyl)-2-(dimethylamino)-3-oxoprop-1-enoxy]cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is ZILLCXHICUQIMU-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H16F2N2O2/c1-22(2)15(11-24-18(12-21)9-4-3-5-10-18)17(23)13-7-6-8-14(19)16(13)20/h3-9,11H,10H2,1-2H3/b15-11+.
What are the key properties of 1-[(E)-3-(2,3-difluorophenyl)-2-(dimethylamino)-3-oxoprop-1-enoxy]cyclohexa-2,4-diene-1-carbonitrile?
1-[(E)-3-(2,3-difluorophenyl)-2-(dimethylamino)-3-oxoprop-1-enoxy]cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 330.33 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(2,3-difluorophenyl)-2-(dimethylamino)-3-oxoprop-1-enoxy]cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 139208389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).