(3Z,5E)-5-[(E)-2-bromo-2-di(propan-2-yloxy)phosphorylethenyl]-2,7-difluorohepta-1,3,5-triene

C15H22BrF2O3P — CID 89392682

IUPAC(3Z,5E)-5-[(E)-2-bromo-2-di(propan-2-yloxy)phosphorylethenyl]-2,7-difluorohepta-1,3,5-triene
SMILESC=C(F)/C=C\C(=C/CF)\C=C(\Br)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C15H22BrF2O3P/c1-11(2)20-22(19,21-12(3)4)15(16)10-14(8-9-17)7-6-13(5)18/h6-8,10-12H,5,9H2,1-4H3/b7-6-,14-8+,15-10-
InChIKeyVXXHWFYAIDRNHS-RIZBLKGRSA-N
MW399.21 g/mol
LogP6.20
Rot. Bonds9

About (3Z,5E)-5-[(E)-2-bromo-2-di(propan-2-yloxy)phosphorylethenyl]-2,7-difluorohepta-1,3,5-triene

(3Z,5E)-5-[(E)-2-bromo-2-di(propan-2-yloxy)phosphorylethenyl]-2,7-difluorohepta-1,3,5-triene (PubChem CID 89392682) has the molecular formula C15H22BrF2O3P and a molecular weight of 399.21 g/mol. Its IUPAC name is (3Z,5E)-5-[(E)-2-bromo-2-di(propan-2-yloxy)phosphorylethenyl]-2,7-difluorohepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-5-[(E)-2-bromo-2-di(propan-2-yloxy)phosphorylethenyl]-2,7-difluorohepta-1,3,5-triene
PubChem CID89392682
Molecular FormulaC15H22BrF2O3P
Molecular Weight399.21 g/mol
Exact Mass398.05
IUPAC Name(3Z,5E)-5-[(E)-2-bromo-2-di(propan-2-yloxy)phosphorylethenyl]-2,7-difluorohepta-1,3,5-triene
SMILESC=C(F)/C=C\C(=C/CF)\C=C(\Br)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C15H22BrF2O3P/c1-11(2)20-22(19,21-12(3)4)15(16)10-14(8-9-17)7-6-13(5)18/h6-8,10-12H,5,9H2,1-4H3/b7-6-,14-8+,15-10-
InChIKeyVXXHWFYAIDRNHS-RIZBLKGRSA-N
XLogP6.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.21
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-[(E)-2-bromo-2-di(propan-2-yloxy)phosphorylethenyl]-2,7-difluorohepta-1,3,5-triene?
The IUPAC name of (3Z,5E)-5-[(E)-2-bromo-2-di(propan-2-yloxy)phosphorylethenyl]-2,7-difluorohepta-1,3,5-triene (CID 89392682) is (3Z,5E)-5-[(E)-2-bromo-2-di(propan-2-yloxy)phosphorylethenyl]-2,7-difluorohepta-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-5-[(E)-2-bromo-2-di(propan-2-yloxy)phosphorylethenyl]-2,7-difluorohepta-1,3,5-triene?
The canonical SMILES for (3Z,5E)-5-[(E)-2-bromo-2-di(propan-2-yloxy)phosphorylethenyl]-2,7-difluorohepta-1,3,5-triene is C=C(F)/C=C\C(=C/CF)\C=C(\Br)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of (3Z,5E)-5-[(E)-2-bromo-2-di(propan-2-yloxy)phosphorylethenyl]-2,7-difluorohepta-1,3,5-triene?
The InChIKey is VXXHWFYAIDRNHS-RIZBLKGRSA-N. The full InChI is InChI=1S/C15H22BrF2O3P/c1-11(2)20-22(19,21-12(3)4)15(16)10-14(8-9-17)7-6-13(5)18/h6-8,10-12H,5,9H2,1-4H3/b7-6-,14-8+,15-10-.
What are the key properties of (3Z,5E)-5-[(E)-2-bromo-2-di(propan-2-yloxy)phosphorylethenyl]-2,7-difluorohepta-1,3,5-triene?
(3Z,5E)-5-[(E)-2-bromo-2-di(propan-2-yloxy)phosphorylethenyl]-2,7-difluorohepta-1,3,5-triene has a molecular weight of 399.21 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-[(E)-2-bromo-2-di(propan-2-yloxy)phosphorylethenyl]-2,7-difluorohepta-1,3,5-triene is sourced from PubChem (CID 89392682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).