2,2-difluoro-3-[4-methoxy-3-(1-methoxy-2-methylpropoxy)benzoyl]oxy-4-methylpentanoate

C19H25F2O7- — CID 156684772

IUPAC2,2-difluoro-3-[4-methoxy-3-(1-methoxy-2-methylpropoxy)benzoyl]oxy-4-methylpentanoate
SMILESCOc1ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc1OC(OC)C(C)C
InChIInChI=1S/C19H26F2O7/c1-10(2)15(19(20,21)18(23)24)28-16(22)12-7-8-13(25-5)14(9-12)27-17(26-6)11(3)4/h7-11,15,17H,1-6H3,(H,23,24)/p-1
InChIKeyFIAFUVLYYZLRAX-UHFFFAOYSA-M
MW403.40 g/mol
LogP2.27
Rot. Bonds10

About 2,2-difluoro-3-[4-methoxy-3-(1-methoxy-2-methylpropoxy)benzoyl]oxy-4-methylpentanoate

2,2-difluoro-3-[4-methoxy-3-(1-methoxy-2-methylpropoxy)benzoyl]oxy-4-methylpentanoate (PubChem CID 156684772) has the molecular formula C19H25F2O7- and a molecular weight of 403.40 g/mol. Its IUPAC name is 2,2-difluoro-3-[4-methoxy-3-(1-methoxy-2-methylpropoxy)benzoyl]oxy-4-methylpentanoate.

Molecular Properties

Compound Name2,2-difluoro-3-[4-methoxy-3-(1-methoxy-2-methylpropoxy)benzoyl]oxy-4-methylpentanoate
PubChem CID156684772
Molecular FormulaC19H25F2O7-
Molecular Weight403.40 g/mol
Exact Mass403.16
IUPAC Name2,2-difluoro-3-[4-methoxy-3-(1-methoxy-2-methylpropoxy)benzoyl]oxy-4-methylpentanoate
SMILESCOc1ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc1OC(OC)C(C)C
InChIInChI=1S/C19H26F2O7/c1-10(2)15(19(20,21)18(23)24)28-16(22)12-7-8-13(25-5)14(9-12)27-17(26-6)11(3)4/h7-11,15,17H,1-6H3,(H,23,24)/p-1
InChIKeyFIAFUVLYYZLRAX-UHFFFAOYSA-M
XLogP2.27
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[4-methoxy-3-(1-methoxy-2-methylpropoxy)benzoyl]oxy-4-methylpentanoate?
The IUPAC name of 2,2-difluoro-3-[4-methoxy-3-(1-methoxy-2-methylpropoxy)benzoyl]oxy-4-methylpentanoate (CID 156684772) is 2,2-difluoro-3-[4-methoxy-3-(1-methoxy-2-methylpropoxy)benzoyl]oxy-4-methylpentanoate.
What is the SMILES notation for 2,2-difluoro-3-[4-methoxy-3-(1-methoxy-2-methylpropoxy)benzoyl]oxy-4-methylpentanoate?
The canonical SMILES for 2,2-difluoro-3-[4-methoxy-3-(1-methoxy-2-methylpropoxy)benzoyl]oxy-4-methylpentanoate is COc1ccc(C(=O)OC(C(C)C)C(F)(F)C(=O)[O-])cc1OC(OC)C(C)C.
What is the InChIKey of 2,2-difluoro-3-[4-methoxy-3-(1-methoxy-2-methylpropoxy)benzoyl]oxy-4-methylpentanoate?
The InChIKey is FIAFUVLYYZLRAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H26F2O7/c1-10(2)15(19(20,21)18(23)24)28-16(22)12-7-8-13(25-5)14(9-12)27-17(26-6)11(3)4/h7-11,15,17H,1-6H3,(H,23,24)/p-1.
What are the key properties of 2,2-difluoro-3-[4-methoxy-3-(1-methoxy-2-methylpropoxy)benzoyl]oxy-4-methylpentanoate?
2,2-difluoro-3-[4-methoxy-3-(1-methoxy-2-methylpropoxy)benzoyl]oxy-4-methylpentanoate has a molecular weight of 403.40 g/mol, XLogP of 2.27, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[4-methoxy-3-(1-methoxy-2-methylpropoxy)benzoyl]oxy-4-methylpentanoate is sourced from PubChem (CID 156684772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).