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

C24H19BrF4O4 — CID 66601139

IUPACbromomethane;(3-hydroxy-2-phenylprop-2-enyl) 2,2-bis(3,4-difluorophenyl)-2-hydroxyacetate
SMILESCBr.O=C(OCC(=CO)c1ccccc1)C(O)(c1ccc(F)c(F)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C23H16F4O4.CH3Br/c24-18-8-6-16(10-20(18)26)23(30,17-7-9-19(25)21(27)11-17)22(29)31-13-15(12-28)14-4-2-1-3-5-14;1-2/h1-12,28,30H,13H2;1H3
InChIKeyUDWUKQMXMGHAMY-UHFFFAOYSA-N
MW527.31 g/mol
LogP5.63
Rot. Bonds6

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

bromomethane;(3-hydroxy-2-phenylprop-2-enyl) 2,2-bis(3,4-difluorophenyl)-2-hydroxyacetate (PubChem CID 66601139) has the molecular formula C24H19BrF4O4 and a molecular weight of 527.31 g/mol. Its IUPAC name is bromomethane;(3-hydroxy-2-phenylprop-2-enyl) 2,2-bis(3,4-difluorophenyl)-2-hydroxyacetate.

Molecular Properties

Compound Namebromomethane;(3-hydroxy-2-phenylprop-2-enyl) 2,2-bis(3,4-difluorophenyl)-2-hydroxyacetate
PubChem CID66601139
Molecular FormulaC24H19BrF4O4
Molecular Weight527.31 g/mol
Exact Mass526.04
IUPAC Namebromomethane;(3-hydroxy-2-phenylprop-2-enyl) 2,2-bis(3,4-difluorophenyl)-2-hydroxyacetate
SMILESCBr.O=C(OCC(=CO)c1ccccc1)C(O)(c1ccc(F)c(F)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C23H16F4O4.CH3Br/c24-18-8-6-16(10-20(18)26)23(30,17-7-9-19(25)21(27)11-17)22(29)31-13-15(12-28)14-4-2-1-3-5-14;1-2/h1-12,28,30H,13H2;1H3
InChIKeyUDWUKQMXMGHAMY-UHFFFAOYSA-N
XLogP5.63
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.31
LogP ≤ 55.63
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(3,4-difluorophenyl)-2-hydroxyacetate?
The IUPAC name of bromomethane;(3-hydroxy-2-phenylprop-2-enyl) 2,2-bis(3,4-difluorophenyl)-2-hydroxyacetate (CID 66601139) is bromomethane;(3-hydroxy-2-phenylprop-2-enyl) 2,2-bis(3,4-difluorophenyl)-2-hydroxyacetate.
What is the SMILES notation for bromomethane;(3-hydroxy-2-phenylprop-2-enyl) 2,2-bis(3,4-difluorophenyl)-2-hydroxyacetate?
The canonical SMILES for bromomethane;(3-hydroxy-2-phenylprop-2-enyl) 2,2-bis(3,4-difluorophenyl)-2-hydroxyacetate is CBr.O=C(OCC(=CO)c1ccccc1)C(O)(c1ccc(F)c(F)c1)c1ccc(F)c(F)c1.
What is the InChIKey of bromomethane;(3-hydroxy-2-phenylprop-2-enyl) 2,2-bis(3,4-difluorophenyl)-2-hydroxyacetate?
The InChIKey is UDWUKQMXMGHAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4O4.CH3Br/c24-18-8-6-16(10-20(18)26)23(30,17-7-9-19(25)21(27)11-17)22(29)31-13-15(12-28)14-4-2-1-3-5-14;1-2/h1-12,28,30H,13H2;1H3.
What are the key properties of bromomethane;(3-hydroxy-2-phenylprop-2-enyl) 2,2-bis(3,4-difluorophenyl)-2-hydroxyacetate?
bromomethane;(3-hydroxy-2-phenylprop-2-enyl) 2,2-bis(3,4-difluorophenyl)-2-hydroxyacetate has a molecular weight of 527.31 g/mol, XLogP of 5.63, 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(3,4-difluorophenyl)-2-hydroxyacetate is sourced from PubChem (CID 66601139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).