cesium 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate

C18H12Cl2CsF3O4 — CID 164702634

IUPACcesium 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate
SMILESCc1cc(C(=O)CC(O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)[O-].[Cs+]
InChIInChI=1S/C18H13Cl2F3O4.Cs/c1-9-4-10(2-3-14(9)16(25)26)15(24)8-17(27,18(21,22)23)11-5-12(19)7-13(20)6-11;/h2-7,27H,8H2,1H3,(H,25,26);/q;+1/p-1
InChIKeyVPKXLUUDEJLSDI-UHFFFAOYSA-M
MW553.10 g/mol
LogP0.69
Rot. Bonds5

About cesium 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate

cesium 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate (PubChem CID 164702634) has the molecular formula C18H12Cl2CsF3O4 and a molecular weight of 553.10 g/mol. Its IUPAC name is cesium 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate.

Molecular Properties

Compound Namecesium 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate
PubChem CID164702634
Molecular FormulaC18H12Cl2CsF3O4
Molecular Weight553.10 g/mol
Exact Mass551.91
IUPAC Namecesium 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate
SMILESCc1cc(C(=O)CC(O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)[O-].[Cs+]
InChIInChI=1S/C18H13Cl2F3O4.Cs/c1-9-4-10(2-3-14(9)16(25)26)15(24)8-17(27,18(21,22)23)11-5-12(19)7-13(20)6-11;/h2-7,27H,8H2,1H3,(H,25,26);/q;+1/p-1
InChIKeyVPKXLUUDEJLSDI-UHFFFAOYSA-M
XLogP0.69
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.10
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cesium 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate?
The IUPAC name of cesium 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate (CID 164702634) is cesium 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate.
What is the SMILES notation for cesium 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate?
The canonical SMILES for cesium 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate is Cc1cc(C(=O)CC(O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)ccc1C(=O)[O-].[Cs+].
What is the InChIKey of cesium 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate?
The InChIKey is VPKXLUUDEJLSDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13Cl2F3O4.Cs/c1-9-4-10(2-3-14(9)16(25)26)15(24)8-17(27,18(21,22)23)11-5-12(19)7-13(20)6-11;/h2-7,27H,8H2,1H3,(H,25,26);/q;+1/p-1.
What are the key properties of cesium 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate?
cesium 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate has a molecular weight of 553.10 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cesium 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate is sourced from PubChem (CID 164702634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).