(2R)-4-[[(4R)-4-carboxy-1-(4-fluorophenoxy)hexan-2-yl]oxymethoxy]-2-ethyl-5-(4-fluorophenoxy)pentanoic acid

C27H34F2O8 — CID 139917457

IUPAC(2R)-4-[[(4R)-4-carboxy-1-(4-fluorophenoxy)hexan-2-yl]oxymethoxy]-2-ethyl-5-(4-fluorophenoxy)pentanoic acid
SMILESCC[C@H](CC(COc1ccc(F)cc1)OCOC(COc1ccc(F)cc1)C[C@@H](CC)C(=O)O)C(=O)O
InChIInChI=1S/C27H34F2O8/c1-3-18(26(30)31)13-24(15-34-22-9-5-20(28)6-10-22)36-17-37-25(14-19(4-2)27(32)33)16-35-23-11-7-21(29)8-12-23/h5-12,18-19,24-25H,3-4,13-17H2,1-2H3,(H,30,31)(H,32,33)/t18-,19-,24?,25?/m1/s1
InChIKeyJUSHSZHZGKPBPX-WWVRUBFXSA-N
MW524.56 g/mol
LogP5.15
Rot. Bonds18

About (2R)-4-[[(4R)-4-carboxy-1-(4-fluorophenoxy)hexan-2-yl]oxymethoxy]-2-ethyl-5-(4-fluorophenoxy)pentanoic acid

(2R)-4-[[(4R)-4-carboxy-1-(4-fluorophenoxy)hexan-2-yl]oxymethoxy]-2-ethyl-5-(4-fluorophenoxy)pentanoic acid (PubChem CID 139917457) has the molecular formula C27H34F2O8 and a molecular weight of 524.56 g/mol. Its IUPAC name is (2R)-4-[[(4R)-4-carboxy-1-(4-fluorophenoxy)hexan-2-yl]oxymethoxy]-2-ethyl-5-(4-fluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(2R)-4-[[(4R)-4-carboxy-1-(4-fluorophenoxy)hexan-2-yl]oxymethoxy]-2-ethyl-5-(4-fluorophenoxy)pentanoic acid
PubChem CID139917457
Molecular FormulaC27H34F2O8
Molecular Weight524.56 g/mol
Exact Mass524.22
IUPAC Name(2R)-4-[[(4R)-4-carboxy-1-(4-fluorophenoxy)hexan-2-yl]oxymethoxy]-2-ethyl-5-(4-fluorophenoxy)pentanoic acid
SMILESCC[C@H](CC(COc1ccc(F)cc1)OCOC(COc1ccc(F)cc1)C[C@@H](CC)C(=O)O)C(=O)O
InChIInChI=1S/C27H34F2O8/c1-3-18(26(30)31)13-24(15-34-22-9-5-20(28)6-10-22)36-17-37-25(14-19(4-2)27(32)33)16-35-23-11-7-21(29)8-12-23/h5-12,18-19,24-25H,3-4,13-17H2,1-2H3,(H,30,31)(H,32,33)/t18-,19-,24?,25?/m1/s1
InChIKeyJUSHSZHZGKPBPX-WWVRUBFXSA-N
XLogP5.15
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.56
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-3-(4-fluorophenoxy)propanoic acid
CID 105454089
2-acetamido-3-(4-fluorophenoxy)propanoic acid
CID 65442176
4-(4-fluorophenoxy)-3-hydroxybutanoic acid
CID 22564574
3-[(4-fluorophenoxy)methyl]-4-methylpentanoic acid
CID 112508529
(5R)-6-(4-fluorophenoxy)-5-(2-methoxyethoxymethoxy)hexan-1-ol
CID 59904766
sodium 3-[4-(2-ethylbutoxy)phenyl]-3-(4-fluorophenyl)propanoate
CID 42603098
1,3-bis(4-fluorophenoxy)propan-2-ol
CID 109412822
(2S,4R)-2-ethyl-4-[[4-(2-methylhexyl)phenoxy]methyl]hexanoic acid
CID 143473393
2-(4-fluorophenoxy)propanoic acid
CID 3872140
1-(4-fluorophenoxy)-4-methylpentan-2-ol
CID 117241745
methyl 2-[(4-fluorophenoxy)methyl]-4,4-dimethylpentanoate
CID 117242234
3-(4-fluorophenoxy)-2-(2-hydroxyphenyl)propanoic acid
CID 117244430

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[[(4R)-4-carboxy-1-(4-fluorophenoxy)hexan-2-yl]oxymethoxy]-2-ethyl-5-(4-fluorophenoxy)pentanoic acid?
The IUPAC name of (2R)-4-[[(4R)-4-carboxy-1-(4-fluorophenoxy)hexan-2-yl]oxymethoxy]-2-ethyl-5-(4-fluorophenoxy)pentanoic acid (CID 139917457) is (2R)-4-[[(4R)-4-carboxy-1-(4-fluorophenoxy)hexan-2-yl]oxymethoxy]-2-ethyl-5-(4-fluorophenoxy)pentanoic acid.
What is the SMILES notation for (2R)-4-[[(4R)-4-carboxy-1-(4-fluorophenoxy)hexan-2-yl]oxymethoxy]-2-ethyl-5-(4-fluorophenoxy)pentanoic acid?
The canonical SMILES for (2R)-4-[[(4R)-4-carboxy-1-(4-fluorophenoxy)hexan-2-yl]oxymethoxy]-2-ethyl-5-(4-fluorophenoxy)pentanoic acid is CC[C@H](CC(COc1ccc(F)cc1)OCOC(COc1ccc(F)cc1)C[C@@H](CC)C(=O)O)C(=O)O.
What is the InChIKey of (2R)-4-[[(4R)-4-carboxy-1-(4-fluorophenoxy)hexan-2-yl]oxymethoxy]-2-ethyl-5-(4-fluorophenoxy)pentanoic acid?
The InChIKey is JUSHSZHZGKPBPX-WWVRUBFXSA-N. The full InChI is InChI=1S/C27H34F2O8/c1-3-18(26(30)31)13-24(15-34-22-9-5-20(28)6-10-22)36-17-37-25(14-19(4-2)27(32)33)16-35-23-11-7-21(29)8-12-23/h5-12,18-19,24-25H,3-4,13-17H2,1-2H3,(H,30,31)(H,32,33)/t18-,19-,24?,25?/m1/s1.
What are the key properties of (2R)-4-[[(4R)-4-carboxy-1-(4-fluorophenoxy)hexan-2-yl]oxymethoxy]-2-ethyl-5-(4-fluorophenoxy)pentanoic acid?
(2R)-4-[[(4R)-4-carboxy-1-(4-fluorophenoxy)hexan-2-yl]oxymethoxy]-2-ethyl-5-(4-fluorophenoxy)pentanoic acid has a molecular weight of 524.56 g/mol, XLogP of 5.15, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[[(4R)-4-carboxy-1-(4-fluorophenoxy)hexan-2-yl]oxymethoxy]-2-ethyl-5-(4-fluorophenoxy)pentanoic acid is sourced from PubChem (CID 139917457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).