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

C15H10BBrF2O4 — CID 44579589

IUPAC5-[(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
SMILESCc1cc2c(c(=O)o1)C(/C=C/c1ccc(Br)cc1)=[O+][B-](F)(F)O2
InChIInChI=1S/C15H10BBrF2O4/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+
InChIKeyGNGGNIBVBQPZGF-QPJJXVBHSA-N
MW382.95 g/mol
LogP3.91
Rot. Bonds2

About 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

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 (PubChem CID 44579589) has the molecular formula C15H10BBrF2O4 and a molecular weight of 382.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID44579589
Molecular FormulaC15H10BBrF2O4
Molecular Weight382.95 g/mol
Exact Mass381.98
IUPAC Name5-[(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
SMILESCc1cc2c(c(=O)o1)C(/C=C/c1ccc(Br)cc1)=[O+][B-](F)(F)O2
InChIInChI=1S/C15H10BBrF2O4/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+
InChIKeyGNGGNIBVBQPZGF-QPJJXVBHSA-N
XLogP3.91
TPSA50.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.95
LogP ≤ 53.91
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2c(c(=O)o1)C(/C=C/c1ccc(Br)cc1)=[O+][B-](F)(F)O2.
What is the InChIKey of 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?
The InChIKey is GNGGNIBVBQPZGF-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H10BBrF2O4/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 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?
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 has a molecular weight of 382.95 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44579589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).