4,4-difluoro-4-[4-(4-methoxyphenyl)phenyl]-2-(oxiran-2-ylmethyl)butanoic acid

C20H20F2O4 — CID 22575058

IUPAC4,4-difluoro-4-[4-(4-methoxyphenyl)phenyl]-2-(oxiran-2-ylmethyl)butanoic acid
SMILESCOc1ccc(-c2ccc(C(F)(F)CC(CC3CO3)C(=O)O)cc2)cc1
InChIInChI=1S/C20H20F2O4/c1-25-17-8-4-14(5-9-17)13-2-6-16(7-3-13)20(21,22)11-15(19(23)24)10-18-12-26-18/h2-9,15,18H,10-12H2,1H3,(H,23,24)
InChIKeyIMIOBDHXGIKBIN-UHFFFAOYSA-N
MW362.37 g/mol
LogP4.33
Rot. Bonds8

About 4,4-difluoro-4-[4-(4-methoxyphenyl)phenyl]-2-(oxiran-2-ylmethyl)butanoic acid

4,4-difluoro-4-[4-(4-methoxyphenyl)phenyl]-2-(oxiran-2-ylmethyl)butanoic acid (PubChem CID 22575058) has the molecular formula C20H20F2O4 and a molecular weight of 362.37 g/mol. Its IUPAC name is 4,4-difluoro-4-[4-(4-methoxyphenyl)phenyl]-2-(oxiran-2-ylmethyl)butanoic acid.

Molecular Properties

Compound Name4,4-difluoro-4-[4-(4-methoxyphenyl)phenyl]-2-(oxiran-2-ylmethyl)butanoic acid
PubChem CID22575058
Molecular FormulaC20H20F2O4
Molecular Weight362.37 g/mol
Exact Mass362.13
IUPAC Name4,4-difluoro-4-[4-(4-methoxyphenyl)phenyl]-2-(oxiran-2-ylmethyl)butanoic acid
SMILESCOc1ccc(-c2ccc(C(F)(F)CC(CC3CO3)C(=O)O)cc2)cc1
InChIInChI=1S/C20H20F2O4/c1-25-17-8-4-14(5-9-17)13-2-6-16(7-3-13)20(21,22)11-15(19(23)24)10-18-12-26-18/h2-9,15,18H,10-12H2,1H3,(H,23,24)
InChIKeyIMIOBDHXGIKBIN-UHFFFAOYSA-N
XLogP4.33
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-4-[4-(4-methoxyphenyl)phenyl]-2-(oxiran-2-ylmethyl)butanoic acid?
The IUPAC name of 4,4-difluoro-4-[4-(4-methoxyphenyl)phenyl]-2-(oxiran-2-ylmethyl)butanoic acid (CID 22575058) is 4,4-difluoro-4-[4-(4-methoxyphenyl)phenyl]-2-(oxiran-2-ylmethyl)butanoic acid.
What is the SMILES notation for 4,4-difluoro-4-[4-(4-methoxyphenyl)phenyl]-2-(oxiran-2-ylmethyl)butanoic acid?
The canonical SMILES for 4,4-difluoro-4-[4-(4-methoxyphenyl)phenyl]-2-(oxiran-2-ylmethyl)butanoic acid is COc1ccc(-c2ccc(C(F)(F)CC(CC3CO3)C(=O)O)cc2)cc1.
What is the InChIKey of 4,4-difluoro-4-[4-(4-methoxyphenyl)phenyl]-2-(oxiran-2-ylmethyl)butanoic acid?
The InChIKey is IMIOBDHXGIKBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2O4/c1-25-17-8-4-14(5-9-17)13-2-6-16(7-3-13)20(21,22)11-15(19(23)24)10-18-12-26-18/h2-9,15,18H,10-12H2,1H3,(H,23,24).
What are the key properties of 4,4-difluoro-4-[4-(4-methoxyphenyl)phenyl]-2-(oxiran-2-ylmethyl)butanoic acid?
4,4-difluoro-4-[4-(4-methoxyphenyl)phenyl]-2-(oxiran-2-ylmethyl)butanoic acid has a molecular weight of 362.37 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-4-[4-(4-methoxyphenyl)phenyl]-2-(oxiran-2-ylmethyl)butanoic acid is sourced from PubChem (CID 22575058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).