4-[(Z)-1-difluoroboranyloxy-3-oxo-3-phenylprop-1-enyl]benzoic acid

C16H11BF2O4 — CID 122212702

IUPAC4-[(Z)-1-difluoroboranyloxy-3-oxo-3-phenylprop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(/C(=C/C(=O)c2ccccc2)OB(F)F)cc1
InChIInChI=1S/C16H11BF2O4/c18-17(19)23-15(10-14(20)11-4-2-1-3-5-11)12-6-8-13(9-7-12)16(21)22/h1-10H,(H,21,22)/b15-10-
InChIKeyZLGBNWGFLVYDGI-GDNBJRDFSA-N
MW316.07 g/mol
LogP3.55
Rot. Bonds6

About 4-[(Z)-1-difluoroboranyloxy-3-oxo-3-phenylprop-1-enyl]benzoic acid

4-[(Z)-1-difluoroboranyloxy-3-oxo-3-phenylprop-1-enyl]benzoic acid (PubChem CID 122212702) has the molecular formula C16H11BF2O4 and a molecular weight of 316.07 g/mol. Its IUPAC name is 4-[(Z)-1-difluoroboranyloxy-3-oxo-3-phenylprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-1-difluoroboranyloxy-3-oxo-3-phenylprop-1-enyl]benzoic acid
PubChem CID122212702
Molecular FormulaC16H11BF2O4
Molecular Weight316.07 g/mol
Exact Mass316.07
IUPAC Name4-[(Z)-1-difluoroboranyloxy-3-oxo-3-phenylprop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(/C(=C/C(=O)c2ccccc2)OB(F)F)cc1
InChIInChI=1S/C16H11BF2O4/c18-17(19)23-15(10-14(20)11-4-2-1-3-5-11)12-6-8-13(9-7-12)16(21)22/h1-10H,(H,21,22)/b15-10-
InChIKeyZLGBNWGFLVYDGI-GDNBJRDFSA-N
XLogP3.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.07
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-difluoroboranyloxy-3-[3-[(Z)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]-5-[(E)-1-difluoroboranyloxy-3-oxo-3-[4-(1,2,2-triphenylethenyl)phenyl]prop-1-enyl]phenyl]-1-[4-(1,2,2-triphenylethenyl)phenyl]prop-2-en-1-one
CID 177470867
4-difluoroboranyloxy-4-phenylbut-3-en-2-one
CID 4055882
4-[(Z)-3-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]phenyl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]benzoic acid
CID 132555377
(Z)-3-difluoroboranyloxy-1-phenylbut-2-en-1-one
CID 6293191
(E)-1,3-diphenyl-3-[tris(trifluoromethyl)germyloxy]prop-2-en-1-one
CID 102041821
difluoroboranyl 2-(methylamino)-4-oxo-4-phenylbut-2-enoate
CID 171855005
(Z)-3-phenoxy-1,3-diphenylprop-2-en-1-one
CID 13085906
Lithium benzoate, 99%
CID 57451198
(2Z,4E)-3-difluoroboranyloxy-1-phenyl-5-[4-(N-phenylanilino)phenyl]penta-2,4-dien-1-one
CID 177498865
methyl 2-amino-4-oxo-4-phenylbut-2-enoate
CID 85280020
benzoic acid;zirconium
CID 173089080
CID 87293530
CID 87293530

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-difluoroboranyloxy-3-oxo-3-phenylprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(Z)-1-difluoroboranyloxy-3-oxo-3-phenylprop-1-enyl]benzoic acid (CID 122212702) is 4-[(Z)-1-difluoroboranyloxy-3-oxo-3-phenylprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-1-difluoroboranyloxy-3-oxo-3-phenylprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(Z)-1-difluoroboranyloxy-3-oxo-3-phenylprop-1-enyl]benzoic acid is O=C(O)c1ccc(/C(=C/C(=O)c2ccccc2)OB(F)F)cc1.
What is the InChIKey of 4-[(Z)-1-difluoroboranyloxy-3-oxo-3-phenylprop-1-enyl]benzoic acid?
The InChIKey is ZLGBNWGFLVYDGI-GDNBJRDFSA-N. The full InChI is InChI=1S/C16H11BF2O4/c18-17(19)23-15(10-14(20)11-4-2-1-3-5-11)12-6-8-13(9-7-12)16(21)22/h1-10H,(H,21,22)/b15-10-.
What are the key properties of 4-[(Z)-1-difluoroboranyloxy-3-oxo-3-phenylprop-1-enyl]benzoic acid?
4-[(Z)-1-difluoroboranyloxy-3-oxo-3-phenylprop-1-enyl]benzoic acid has a molecular weight of 316.07 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-difluoroboranyloxy-3-oxo-3-phenylprop-1-enyl]benzoic acid is sourced from PubChem (CID 122212702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).