(2E)-2-[3-fluoro-8-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

C18H14FNO2 — CID 86721376

IUPAC(2E)-2-[3-fluoro-8-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
SMILESC/C(C#N)=C1/c2ccc(CO)cc2COc2cc(F)ccc21
InChIInChI=1S/C18H14FNO2/c1-11(8-20)18-15-4-2-12(9-21)6-13(15)10-22-17-7-14(19)3-5-16(17)18/h2-7,21H,9-10H2,1H3/b18-11+
InChIKeyZPVHMJFFDZSEBU-WOJGMQOQSA-N
MW295.31 g/mol
LogP3.56
Rot. Bonds1

About (2E)-2-[3-fluoro-8-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile

(2E)-2-[3-fluoro-8-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (PubChem CID 86721376) has the molecular formula C18H14FNO2 and a molecular weight of 295.31 g/mol. Its IUPAC name is (2E)-2-[3-fluoro-8-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.

Molecular Properties

Compound Name(2E)-2-[3-fluoro-8-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
PubChem CID86721376
Molecular FormulaC18H14FNO2
Molecular Weight295.31 g/mol
Exact Mass295.10
IUPAC Name(2E)-2-[3-fluoro-8-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile
SMILESC/C(C#N)=C1/c2ccc(CO)cc2COc2cc(F)ccc21
InChIInChI=1S/C18H14FNO2/c1-11(8-20)18-15-4-2-12(9-21)6-13(15)10-22-17-7-14(19)3-5-16(17)18/h2-7,21H,9-10H2,1H3/b18-11+
InChIKeyZPVHMJFFDZSEBU-WOJGMQOQSA-N
XLogP3.56
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E)-2-[3-fluoro-8-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]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 (2E)-2-[3-fluoro-8-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The IUPAC name of (2E)-2-[3-fluoro-8-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile (CID 86721376) is (2E)-2-[3-fluoro-8-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile.
What is the SMILES notation for (2E)-2-[3-fluoro-8-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The canonical SMILES for (2E)-2-[3-fluoro-8-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is C/C(C#N)=C1/c2ccc(CO)cc2COc2cc(F)ccc21.
What is the InChIKey of (2E)-2-[3-fluoro-8-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
The InChIKey is ZPVHMJFFDZSEBU-WOJGMQOQSA-N. The full InChI is InChI=1S/C18H14FNO2/c1-11(8-20)18-15-4-2-12(9-21)6-13(15)10-22-17-7-14(19)3-5-16(17)18/h2-7,21H,9-10H2,1H3/b18-11+.
What are the key properties of (2E)-2-[3-fluoro-8-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile?
(2E)-2-[3-fluoro-8-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile has a molecular weight of 295.31 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[3-fluoro-8-(hydroxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propanenitrile is sourced from PubChem (CID 86721376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).