4-(2-cyanophenyl)-4-(ethoxymethyl)-3-fluorocyclohexa-2,5-diene-1-carboxylic acid

C17H16FNO3 — CID 70260128

IUPAC4-(2-cyanophenyl)-4-(ethoxymethyl)-3-fluorocyclohexa-2,5-diene-1-carboxylic acid
SMILESCCOCC1(c2ccccc2C#N)C=CC(C(=O)O)C=C1F
InChIInChI=1S/C17H16FNO3/c1-2-22-11-17(14-6-4-3-5-13(14)10-19)8-7-12(16(20)21)9-15(17)18/h3-9,12H,2,11H2,1H3,(H,20,21)
InChIKeyMIWCIBQRQVNRNI-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.96
Rot. Bonds5

About 4-(2-cyanophenyl)-4-(ethoxymethyl)-3-fluorocyclohexa-2,5-diene-1-carboxylic acid

4-(2-cyanophenyl)-4-(ethoxymethyl)-3-fluorocyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 70260128) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is 4-(2-cyanophenyl)-4-(ethoxymethyl)-3-fluorocyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-cyanophenyl)-4-(ethoxymethyl)-3-fluorocyclohexa-2,5-diene-1-carboxylic acid
PubChem CID70260128
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Name4-(2-cyanophenyl)-4-(ethoxymethyl)-3-fluorocyclohexa-2,5-diene-1-carboxylic acid
SMILESCCOCC1(c2ccccc2C#N)C=CC(C(=O)O)C=C1F
InChIInChI=1S/C17H16FNO3/c1-2-22-11-17(14-6-4-3-5-13(14)10-19)8-7-12(16(20)21)9-15(17)18/h3-9,12H,2,11H2,1H3,(H,20,21)
InChIKeyMIWCIBQRQVNRNI-UHFFFAOYSA-N
XLogP2.96
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-cyanophenyl)-4-(ethoxymethyl)-3-fluorocyclohexa-2,5-diene-1-carboxylic acid 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 4-(2-cyanophenyl)-4-(ethoxymethyl)-3-fluorocyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 4-(2-cyanophenyl)-4-(ethoxymethyl)-3-fluorocyclohexa-2,5-diene-1-carboxylic acid (CID 70260128) is 4-(2-cyanophenyl)-4-(ethoxymethyl)-3-fluorocyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-(2-cyanophenyl)-4-(ethoxymethyl)-3-fluorocyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 4-(2-cyanophenyl)-4-(ethoxymethyl)-3-fluorocyclohexa-2,5-diene-1-carboxylic acid is CCOCC1(c2ccccc2C#N)C=CC(C(=O)O)C=C1F.
What is the InChIKey of 4-(2-cyanophenyl)-4-(ethoxymethyl)-3-fluorocyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is MIWCIBQRQVNRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3/c1-2-22-11-17(14-6-4-3-5-13(14)10-19)8-7-12(16(20)21)9-15(17)18/h3-9,12H,2,11H2,1H3,(H,20,21).
What are the key properties of 4-(2-cyanophenyl)-4-(ethoxymethyl)-3-fluorocyclohexa-2,5-diene-1-carboxylic acid?
4-(2-cyanophenyl)-4-(ethoxymethyl)-3-fluorocyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 301.32 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanophenyl)-4-(ethoxymethyl)-3-fluorocyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 70260128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).