bromomethane;[(E)-3-hydroxy-2-phenylprop-2-enyl] 2-fluoro-2,2-diphenylacetate

C24H22BrFO3 — CID 24757560

IUPACbromomethane;[(E)-3-hydroxy-2-phenylprop-2-enyl] 2-fluoro-2,2-diphenylacetate
SMILESCBr.O=C(OC/C(=C/O)c1ccccc1)C(F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H19FO3.CH3Br/c24-23(20-12-6-2-7-13-20,21-14-8-3-9-15-21)22(26)27-17-19(16-25)18-10-4-1-5-11-18;1-2/h1-16,25H,17H2;1H3/b19-16-;
InChIKeyYCQMLVFAGULLHQ-JWJVXZKMSA-N
MW457.34 g/mol
LogP6.05
Rot. Bonds6

About bromomethane;[(E)-3-hydroxy-2-phenylprop-2-enyl] 2-fluoro-2,2-diphenylacetate

bromomethane;[(E)-3-hydroxy-2-phenylprop-2-enyl] 2-fluoro-2,2-diphenylacetate (PubChem CID 24757560) has the molecular formula C24H22BrFO3 and a molecular weight of 457.34 g/mol. Its IUPAC name is bromomethane;[(E)-3-hydroxy-2-phenylprop-2-enyl] 2-fluoro-2,2-diphenylacetate.

Molecular Properties

Compound Namebromomethane;[(E)-3-hydroxy-2-phenylprop-2-enyl] 2-fluoro-2,2-diphenylacetate
PubChem CID24757560
Molecular FormulaC24H22BrFO3
Molecular Weight457.34 g/mol
Exact Mass456.07
IUPAC Namebromomethane;[(E)-3-hydroxy-2-phenylprop-2-enyl] 2-fluoro-2,2-diphenylacetate
SMILESCBr.O=C(OC/C(=C/O)c1ccccc1)C(F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H19FO3.CH3Br/c24-23(20-12-6-2-7-13-20,21-14-8-3-9-15-21)22(26)27-17-19(16-25)18-10-4-1-5-11-18;1-2/h1-16,25H,17H2;1H3/b19-16-;
InChIKeyYCQMLVFAGULLHQ-JWJVXZKMSA-N
XLogP6.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.34
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bromomethane;(3-hydroxy-2-phenylprop-2-enyl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
CID 66600852
(3-hydroxy-2-phenylprop-2-enyl) 2-hydroxy-2,2-bis[4-(trifluoromethyl)phenyl]acetate
CID 89258515
bromomethane;(3-hydroxy-2-phenylprop-2-enyl) 2,2-bis(3,4-difluorophenyl)-2-hydroxyacetate
CID 66601139
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
(2-acetyloxyethylamino) 2-fluoro-2,2-diphenylacetate
CID 141174730
[(E)-2-phenylbut-2-enyl] 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 53355401
methyl 3-fluoro-2-oxo-3,3-diphenylpropanoate
CID 134916444
methyl 2-(3-chlorophenyl)-2-fluoro-2-phenylacetate
CID 165389116
benzyl 3-tert-butylbenzoate
CID 59132221
3-amino-3-fluoro-3-phenylpropanoic acid
CID 70119965
[2-(3-fluorophenyl)-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 8675820
diethyl 2-phenyl-2-prop-1-enylpropanedioate
CID 71442404

Frequently Asked Questions

What is the IUPAC name of bromomethane;[(E)-3-hydroxy-2-phenylprop-2-enyl] 2-fluoro-2,2-diphenylacetate?
The IUPAC name of bromomethane;[(E)-3-hydroxy-2-phenylprop-2-enyl] 2-fluoro-2,2-diphenylacetate (CID 24757560) is bromomethane;[(E)-3-hydroxy-2-phenylprop-2-enyl] 2-fluoro-2,2-diphenylacetate.
What is the SMILES notation for bromomethane;[(E)-3-hydroxy-2-phenylprop-2-enyl] 2-fluoro-2,2-diphenylacetate?
The canonical SMILES for bromomethane;[(E)-3-hydroxy-2-phenylprop-2-enyl] 2-fluoro-2,2-diphenylacetate is CBr.O=C(OC/C(=C/O)c1ccccc1)C(F)(c1ccccc1)c1ccccc1.
What is the InChIKey of bromomethane;[(E)-3-hydroxy-2-phenylprop-2-enyl] 2-fluoro-2,2-diphenylacetate?
The InChIKey is YCQMLVFAGULLHQ-JWJVXZKMSA-N. The full InChI is InChI=1S/C23H19FO3.CH3Br/c24-23(20-12-6-2-7-13-20,21-14-8-3-9-15-21)22(26)27-17-19(16-25)18-10-4-1-5-11-18;1-2/h1-16,25H,17H2;1H3/b19-16-;.
What are the key properties of bromomethane;[(E)-3-hydroxy-2-phenylprop-2-enyl] 2-fluoro-2,2-diphenylacetate?
bromomethane;[(E)-3-hydroxy-2-phenylprop-2-enyl] 2-fluoro-2,2-diphenylacetate has a molecular weight of 457.34 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;[(E)-3-hydroxy-2-phenylprop-2-enyl] 2-fluoro-2,2-diphenylacetate is sourced from PubChem (CID 24757560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).