2-[(E)-4-cyclopentyloxy-1,1-difluorobut-2-enyl]-3-methylquinoxaline

C18H20F2N2O — CID 134485481

IUPAC2-[(E)-4-cyclopentyloxy-1,1-difluorobut-2-enyl]-3-methylquinoxaline
SMILESCc1nc2ccccc2nc1C(F)(F)/C=C/COC1CCCC1
InChIInChI=1S/C18H20F2N2O/c1-13-17(22-16-10-5-4-9-15(16)21-13)18(19,20)11-6-12-23-14-7-2-3-8-14/h4-6,9-11,14H,2-3,7-8,12H2,1H3/b11-6+
InChIKeyVYUNZERPNNADLE-IZZDOVSWSA-N
MW318.37 g/mol
LogP4.55
Rot. Bonds5

About 2-[(E)-4-cyclopentyloxy-1,1-difluorobut-2-enyl]-3-methylquinoxaline

2-[(E)-4-cyclopentyloxy-1,1-difluorobut-2-enyl]-3-methylquinoxaline (PubChem CID 134485481) has the molecular formula C18H20F2N2O and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-[(E)-4-cyclopentyloxy-1,1-difluorobut-2-enyl]-3-methylquinoxaline.

Molecular Properties

Compound Name2-[(E)-4-cyclopentyloxy-1,1-difluorobut-2-enyl]-3-methylquinoxaline
PubChem CID134485481
Molecular FormulaC18H20F2N2O
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name2-[(E)-4-cyclopentyloxy-1,1-difluorobut-2-enyl]-3-methylquinoxaline
SMILESCc1nc2ccccc2nc1C(F)(F)/C=C/COC1CCCC1
InChIInChI=1S/C18H20F2N2O/c1-13-17(22-16-10-5-4-9-15(16)21-13)18(19,20)11-6-12-23-14-7-2-3-8-14/h4-6,9-11,14H,2-3,7-8,12H2,1H3/b11-6+
InChIKeyVYUNZERPNNADLE-IZZDOVSWSA-N
XLogP4.55
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-cyclopentyloxy-1,1-difluorobut-2-enyl]-3-methylquinoxaline?
The IUPAC name of 2-[(E)-4-cyclopentyloxy-1,1-difluorobut-2-enyl]-3-methylquinoxaline (CID 134485481) is 2-[(E)-4-cyclopentyloxy-1,1-difluorobut-2-enyl]-3-methylquinoxaline.
What is the SMILES notation for 2-[(E)-4-cyclopentyloxy-1,1-difluorobut-2-enyl]-3-methylquinoxaline?
The canonical SMILES for 2-[(E)-4-cyclopentyloxy-1,1-difluorobut-2-enyl]-3-methylquinoxaline is Cc1nc2ccccc2nc1C(F)(F)/C=C/COC1CCCC1.
What is the InChIKey of 2-[(E)-4-cyclopentyloxy-1,1-difluorobut-2-enyl]-3-methylquinoxaline?
The InChIKey is VYUNZERPNNADLE-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H20F2N2O/c1-13-17(22-16-10-5-4-9-15(16)21-13)18(19,20)11-6-12-23-14-7-2-3-8-14/h4-6,9-11,14H,2-3,7-8,12H2,1H3/b11-6+.
What are the key properties of 2-[(E)-4-cyclopentyloxy-1,1-difluorobut-2-enyl]-3-methylquinoxaline?
2-[(E)-4-cyclopentyloxy-1,1-difluorobut-2-enyl]-3-methylquinoxaline has a molecular weight of 318.37 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-cyclopentyloxy-1,1-difluorobut-2-enyl]-3-methylquinoxaline is sourced from PubChem (CID 134485481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).