methyl 3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylarsanyl]phenyl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate

C25H30AsF3O6 — CID 173279509

IUPACmethyl 3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylarsanyl]phenyl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate
SMILESCOC(=O)C(Cc1ccc(OCCc2ccc([AsH]C(=O)OC(C)(C)C)cc2)cc1)OCC(F)(F)F
InChIInChI=1S/C25H30AsF3O6/c1-24(2,3)35-23(31)26-19-9-5-17(6-10-19)13-14-33-20-11-7-18(8-12-20)15-21(22(30)32-4)34-16-25(27,28)29/h5-12,21,26H,13-16H2,1-4H3
InChIKeyWXIVSHMMFRJKKE-UHFFFAOYSA-N
MW558.43 g/mol
LogP3.97
Rot. Bonds11

About methyl 3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylarsanyl]phenyl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate

methyl 3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylarsanyl]phenyl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate (PubChem CID 173279509) has the molecular formula C25H30AsF3O6 and a molecular weight of 558.43 g/mol. Its IUPAC name is methyl 3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylarsanyl]phenyl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylarsanyl]phenyl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate
PubChem CID173279509
Molecular FormulaC25H30AsF3O6
Molecular Weight558.43 g/mol
Exact Mass558.12
IUPAC Namemethyl 3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylarsanyl]phenyl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate
SMILESCOC(=O)C(Cc1ccc(OCCc2ccc([AsH]C(=O)OC(C)(C)C)cc2)cc1)OCC(F)(F)F
InChIInChI=1S/C25H30AsF3O6/c1-24(2,3)35-23(31)26-19-9-5-17(6-10-19)13-14-33-20-11-7-18(8-12-20)15-21(22(30)32-4)34-16-25(27,28)29/h5-12,21,26H,13-16H2,1-4H3
InChIKeyWXIVSHMMFRJKKE-UHFFFAOYSA-N
XLogP3.97
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.43
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylarsanyl]phenyl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate?
The IUPAC name of methyl 3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylarsanyl]phenyl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate (CID 173279509) is methyl 3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylarsanyl]phenyl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate.
What is the SMILES notation for methyl 3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylarsanyl]phenyl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate?
The canonical SMILES for methyl 3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylarsanyl]phenyl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate is COC(=O)C(Cc1ccc(OCCc2ccc([AsH]C(=O)OC(C)(C)C)cc2)cc1)OCC(F)(F)F.
What is the InChIKey of methyl 3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylarsanyl]phenyl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate?
The InChIKey is WXIVSHMMFRJKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30AsF3O6/c1-24(2,3)35-23(31)26-19-9-5-17(6-10-19)13-14-33-20-11-7-18(8-12-20)15-21(22(30)32-4)34-16-25(27,28)29/h5-12,21,26H,13-16H2,1-4H3.
What are the key properties of methyl 3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylarsanyl]phenyl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate?
methyl 3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylarsanyl]phenyl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate has a molecular weight of 558.43 g/mol, XLogP of 3.97, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylarsanyl]phenyl]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoate is sourced from PubChem (CID 173279509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).