3,3-difluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one

C15H10BF3O4 — CID 44579590

IUPAC3,3-difluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one
SMILESCc1cc2c(c(=O)o1)C(/C=C/c1ccc(F)cc1)=[O+][B-](F)(F)O2
InChIInChI=1S/C15H10BF3O4/c1-9-8-13-14(15(20)21-9)12(22-16(18,19)23-13)7-4-10-2-5-11(17)6-3-10/h2-8H,1H3/b7-4+
InChIKeyHAPQNLDLFPOYRH-QPJJXVBHSA-N
MW322.05 g/mol
LogP3.29
Rot. Bonds2

About 3,3-difluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one

3,3-difluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one (PubChem CID 44579590) has the molecular formula C15H10BF3O4 and a molecular weight of 322.05 g/mol. Its IUPAC name is 3,3-difluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one.

Molecular Properties

Compound Name3,3-difluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one
PubChem CID44579590
Molecular FormulaC15H10BF3O4
Molecular Weight322.05 g/mol
Exact Mass322.06
IUPAC Name3,3-difluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one
SMILESCc1cc2c(c(=O)o1)C(/C=C/c1ccc(F)cc1)=[O+][B-](F)(F)O2
InChIInChI=1S/C15H10BF3O4/c1-9-8-13-14(15(20)21-9)12(22-16(18,19)23-13)7-4-10-2-5-11(17)6-3-10/h2-8H,1H3/b7-4+
InChIKeyHAPQNLDLFPOYRH-QPJJXVBHSA-N
XLogP3.29
TPSA50.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.05
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(2-methyl-6-oxopyran-4-yl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2079290
5-[(E)-2-(4-bromophenyl)ethenyl]-3,3-difluoro-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one
CID 44579589
3-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135681164
2-hydroxy-6-methyl-3-[(E)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]pyran-4-one
CID 135745096
(E)-3-(3-(4-fluorophenyl)acryloyl)-4-hydroxy-6-methyl-2H-pyran-2-one
CID 135633570
3-[(E)-3-(3,4-difluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135677173
4-hydroxy-6-methyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one
CID 135708427
4-hydroxy-6-methyl-3-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]pyran-2-one
CID 135829672
3-[(E)-3-(3,5-difluorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 170775605
ethyl (2Z)-2-[(4-fluorophenyl)methylidene]-3-oxobutanoate
CID 5388610

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one?
The IUPAC name of 3,3-difluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one (CID 44579590) is 3,3-difluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one.
What is the SMILES notation for 3,3-difluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one?
The canonical SMILES for 3,3-difluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one is Cc1cc2c(c(=O)o1)C(/C=C/c1ccc(F)cc1)=[O+][B-](F)(F)O2.
What is the InChIKey of 3,3-difluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one?
The InChIKey is HAPQNLDLFPOYRH-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H10BF3O4/c1-9-8-13-14(15(20)21-9)12(22-16(18,19)23-13)7-4-10-2-5-11(17)6-3-10/h2-8H,1H3/b7-4+.
What are the key properties of 3,3-difluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one?
3,3-difluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one has a molecular weight of 322.05 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-5-[(E)-2-(4-fluorophenyl)ethenyl]-9-methyl-2,8-dioxa-4-oxonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,9-trien-7-one is sourced from PubChem (CID 44579590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).