2-(4-tert-butylphenoxy)-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetic acid

C27H29FO5 — CID 70618224

IUPAC2-(4-tert-butylphenoxy)-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetic acid
SMILESCC(COc1ccc(C(Oc2ccc(C(C)(C)C)cc2)C(=O)O)cc1)Oc1ccc(F)cc1
InChIInChI=1S/C27H29FO5/c1-18(32-23-15-9-21(28)10-16-23)17-31-22-11-5-19(6-12-22)25(26(29)30)33-24-13-7-20(8-14-24)27(2,3)4/h5-16,18,25H,17H2,1-4H3,(H,29,30)
InChIKeyGDSZWEMOOQXMCT-UHFFFAOYSA-N
MW452.52 g/mol
LogP6.17
Rot. Bonds9

About 2-(4-tert-butylphenoxy)-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetic acid

2-(4-tert-butylphenoxy)-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetic acid (PubChem CID 70618224) has the molecular formula C27H29FO5 and a molecular weight of 452.52 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetic acid
PubChem CID70618224
Molecular FormulaC27H29FO5
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name2-(4-tert-butylphenoxy)-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetic acid
SMILESCC(COc1ccc(C(Oc2ccc(C(C)(C)C)cc2)C(=O)O)cc1)Oc1ccc(F)cc1
InChIInChI=1S/C27H29FO5/c1-18(32-23-15-9-21(28)10-16-23)17-31-22-11-5-19(6-12-22)25(26(29)30)33-24-13-7-20(8-14-24)27(2,3)4/h5-16,18,25H,17H2,1-4H3,(H,29,30)
InChIKeyGDSZWEMOOQXMCT-UHFFFAOYSA-N
XLogP6.17
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]-2-(4-phenoxyphenoxy)acetic acid
CID 70618231
2-(4-chlorophenoxy)-2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761125
2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetic acid
CID 22761075
methyl 2-bromo-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetate
CID 54386710
(2R)-2-(4-fluorophenoxy)-2-phenylacetic acid
CID 42252726
2-(4-bromophenyl)-2-(4-fluorophenoxy)acetic acid
CID 67078978
2-[3-(trifluoromethyl)phenoxy]-2-[4-[2-[4-(trifluoromethyl)phenoxy]propoxy]phenyl]acetate
CID 22761074
2-(4-fluorophenoxy)propanoic acid
CID 3872140
2-(4-tert-butylphenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 2462788
2-(4-tert-butylphenoxy)-N-(4-fluorophenyl)propanamide
CID 2938601
2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]-2-[4-(trifluoromethyl)phenoxy]propanoic acid
CID 70629579
(2R)-N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-2-phenoxypropanamide
CID 7318514

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetic acid?
The IUPAC name of 2-(4-tert-butylphenoxy)-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetic acid (CID 70618224) is 2-(4-tert-butylphenoxy)-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetic acid.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetic acid?
The canonical SMILES for 2-(4-tert-butylphenoxy)-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetic acid is CC(COc1ccc(C(Oc2ccc(C(C)(C)C)cc2)C(=O)O)cc1)Oc1ccc(F)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetic acid?
The InChIKey is GDSZWEMOOQXMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FO5/c1-18(32-23-15-9-21(28)10-16-23)17-31-22-11-5-19(6-12-22)25(26(29)30)33-24-13-7-20(8-14-24)27(2,3)4/h5-16,18,25H,17H2,1-4H3,(H,29,30).
What are the key properties of 2-(4-tert-butylphenoxy)-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetic acid?
2-(4-tert-butylphenoxy)-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetic acid has a molecular weight of 452.52 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetic acid is sourced from PubChem (CID 70618224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).