5-ethoxy-1,6-difluoro-5-[(E)-pent-3-enyl]-2-phenylcyclohexa-1,3-diene

C19H22F2O — CID 175188741

IUPAC5-ethoxy-1,6-difluoro-5-[(E)-pent-3-enyl]-2-phenylcyclohexa-1,3-diene
SMILESC/C=C/CCC1(OCC)C=CC(c2ccccc2)=C(F)C1F
InChIInChI=1S/C19H22F2O/c1-3-5-9-13-19(22-4-2)14-12-16(17(20)18(19)21)15-10-7-6-8-11-15/h3,5-8,10-12,14,18H,4,9,13H2,1-2H3/b5-3+
InChIKeySJPONEDCTXOTCD-HWKANZROSA-N
MW304.38 g/mol
LogP5.41
Rot. Bonds6

About 5-ethoxy-1,6-difluoro-5-[(E)-pent-3-enyl]-2-phenylcyclohexa-1,3-diene

5-ethoxy-1,6-difluoro-5-[(E)-pent-3-enyl]-2-phenylcyclohexa-1,3-diene (PubChem CID 175188741) has the molecular formula C19H22F2O and a molecular weight of 304.38 g/mol. Its IUPAC name is 5-ethoxy-1,6-difluoro-5-[(E)-pent-3-enyl]-2-phenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-ethoxy-1,6-difluoro-5-[(E)-pent-3-enyl]-2-phenylcyclohexa-1,3-diene
PubChem CID175188741
Molecular FormulaC19H22F2O
Molecular Weight304.38 g/mol
Exact Mass304.16
IUPAC Name5-ethoxy-1,6-difluoro-5-[(E)-pent-3-enyl]-2-phenylcyclohexa-1,3-diene
SMILESC/C=C/CCC1(OCC)C=CC(c2ccccc2)=C(F)C1F
InChIInChI=1S/C19H22F2O/c1-3-5-9-13-19(22-4-2)14-12-16(17(20)18(19)21)15-10-7-6-8-11-15/h3,5-8,10-12,14,18H,4,9,13H2,1-2H3/b5-3+
InChIKeySJPONEDCTXOTCD-HWKANZROSA-N
XLogP5.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.38
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-ethoxy-1,6-difluoro-5-[(E)-pent-3-enyl]-2-phenylcyclohexa-1,3-diene?
The IUPAC name of 5-ethoxy-1,6-difluoro-5-[(E)-pent-3-enyl]-2-phenylcyclohexa-1,3-diene (CID 175188741) is 5-ethoxy-1,6-difluoro-5-[(E)-pent-3-enyl]-2-phenylcyclohexa-1,3-diene.
What is the SMILES notation for 5-ethoxy-1,6-difluoro-5-[(E)-pent-3-enyl]-2-phenylcyclohexa-1,3-diene?
The canonical SMILES for 5-ethoxy-1,6-difluoro-5-[(E)-pent-3-enyl]-2-phenylcyclohexa-1,3-diene is C/C=C/CCC1(OCC)C=CC(c2ccccc2)=C(F)C1F.
What is the InChIKey of 5-ethoxy-1,6-difluoro-5-[(E)-pent-3-enyl]-2-phenylcyclohexa-1,3-diene?
The InChIKey is SJPONEDCTXOTCD-HWKANZROSA-N. The full InChI is InChI=1S/C19H22F2O/c1-3-5-9-13-19(22-4-2)14-12-16(17(20)18(19)21)15-10-7-6-8-11-15/h3,5-8,10-12,14,18H,4,9,13H2,1-2H3/b5-3+.
What are the key properties of 5-ethoxy-1,6-difluoro-5-[(E)-pent-3-enyl]-2-phenylcyclohexa-1,3-diene?
5-ethoxy-1,6-difluoro-5-[(E)-pent-3-enyl]-2-phenylcyclohexa-1,3-diene has a molecular weight of 304.38 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-1,6-difluoro-5-[(E)-pent-3-enyl]-2-phenylcyclohexa-1,3-diene is sourced from PubChem (CID 175188741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).