bromomethane;(3-hydroxy-2-phenylprop-2-enyl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate

C24H21BrF2O4 — CID 66600852

IUPACbromomethane;(3-hydroxy-2-phenylprop-2-enyl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
SMILESCBr.O=C(OCC(=CO)c1ccccc1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H18F2O4.CH3Br/c24-20-10-6-18(7-11-20)23(28,19-8-12-21(25)13-9-19)22(27)29-15-17(14-26)16-4-2-1-3-5-16;1-2/h1-14,26,28H,15H2;1H3
InChIKeyICHILBZDYJHDGT-UHFFFAOYSA-N
MW491.33 g/mol
LogP5.35
Rot. Bonds6

About bromomethane;(3-hydroxy-2-phenylprop-2-enyl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate

bromomethane;(3-hydroxy-2-phenylprop-2-enyl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate (PubChem CID 66600852) has the molecular formula C24H21BrF2O4 and a molecular weight of 491.33 g/mol. Its IUPAC name is bromomethane;(3-hydroxy-2-phenylprop-2-enyl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate.

Molecular Properties

Compound Namebromomethane;(3-hydroxy-2-phenylprop-2-enyl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
PubChem CID66600852
Molecular FormulaC24H21BrF2O4
Molecular Weight491.33 g/mol
Exact Mass490.06
IUPAC Namebromomethane;(3-hydroxy-2-phenylprop-2-enyl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
SMILESCBr.O=C(OCC(=CO)c1ccccc1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H18F2O4.CH3Br/c24-20-10-6-18(7-11-20)23(28,19-8-12-21(25)13-9-19)22(27)29-15-17(14-26)16-4-2-1-3-5-16;1-2/h1-14,26,28H,15H2;1H3
InChIKeyICHILBZDYJHDGT-UHFFFAOYSA-N
XLogP5.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.33
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of bromomethane;(3-hydroxy-2-phenylprop-2-enyl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate?
The IUPAC name of bromomethane;(3-hydroxy-2-phenylprop-2-enyl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate (CID 66600852) is bromomethane;(3-hydroxy-2-phenylprop-2-enyl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate.
What is the SMILES notation for bromomethane;(3-hydroxy-2-phenylprop-2-enyl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate?
The canonical SMILES for bromomethane;(3-hydroxy-2-phenylprop-2-enyl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate is CBr.O=C(OCC(=CO)c1ccccc1)C(O)(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of bromomethane;(3-hydroxy-2-phenylprop-2-enyl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate?
The InChIKey is ICHILBZDYJHDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2O4.CH3Br/c24-20-10-6-18(7-11-20)23(28,19-8-12-21(25)13-9-19)22(27)29-15-17(14-26)16-4-2-1-3-5-16;1-2/h1-14,26,28H,15H2;1H3.
What are the key properties of bromomethane;(3-hydroxy-2-phenylprop-2-enyl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate?
bromomethane;(3-hydroxy-2-phenylprop-2-enyl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate has a molecular weight of 491.33 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;(3-hydroxy-2-phenylprop-2-enyl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate is sourced from PubChem (CID 66600852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).