(2S)-4-[4-[4-[4-(2,4-difluorophenyl)phenoxy]butoxy]phenyl]-2-methylbutanoic acid

C27H28F2O4 — CID 94036766

IUPAC(2S)-4-[4-[4-[4-(2,4-difluorophenyl)phenoxy]butoxy]phenyl]-2-methylbutanoic acid
SMILESC[C@@H](CCc1ccc(OCCCCOc2ccc(-c3ccc(F)cc3F)cc2)cc1)C(=O)O
InChIInChI=1S/C27H28F2O4/c1-19(27(30)31)4-5-20-6-11-23(12-7-20)32-16-2-3-17-33-24-13-8-21(9-14-24)25-15-10-22(28)18-26(25)29/h6-15,18-19H,2-5,16-17H2,1H3,(H,30,31)/t19-/m0/s1
InChIKeyZFEWTSRQJVGNAL-IBGZPJMESA-N
MW454.51 g/mol
LogP6.52
Rot. Bonds12

About (2S)-4-[4-[4-[4-(2,4-difluorophenyl)phenoxy]butoxy]phenyl]-2-methylbutanoic acid

(2S)-4-[4-[4-[4-(2,4-difluorophenyl)phenoxy]butoxy]phenyl]-2-methylbutanoic acid (PubChem CID 94036766) has the molecular formula C27H28F2O4 and a molecular weight of 454.51 g/mol. Its IUPAC name is (2S)-4-[4-[4-[4-(2,4-difluorophenyl)phenoxy]butoxy]phenyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-4-[4-[4-[4-(2,4-difluorophenyl)phenoxy]butoxy]phenyl]-2-methylbutanoic acid
PubChem CID94036766
Molecular FormulaC27H28F2O4
Molecular Weight454.51 g/mol
Exact Mass454.20
IUPAC Name(2S)-4-[4-[4-[4-(2,4-difluorophenyl)phenoxy]butoxy]phenyl]-2-methylbutanoic acid
SMILESC[C@@H](CCc1ccc(OCCCCOc2ccc(-c3ccc(F)cc3F)cc2)cc1)C(=O)O
InChIInChI=1S/C27H28F2O4/c1-19(27(30)31)4-5-20-6-11-23(12-7-20)32-16-2-3-17-33-24-13-8-21(9-14-24)25-15-10-22(28)18-26(25)29/h6-15,18-19H,2-5,16-17H2,1H3,(H,30,31)/t19-/m0/s1
InChIKeyZFEWTSRQJVGNAL-IBGZPJMESA-N
XLogP6.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-difluorophenyl)-2-methylbutanoic acid
CID 81009481
1,9-bis[3-fluoro-4-(4-fluorophenyl)phenoxy]nonan-5-ol
CID 122542539
2-fluoro-4-[11-[3-fluoro-4-(4-fluorophenyl)phenoxy]-6-methylundecoxy]-1-(4-fluorophenyl)benzene
CID 122542657
4-(4-decoxyphenyl)-3-fluorobenzoic acid
CID 15156905
2-methyl-4-(4-pentoxy-3-phenylphenyl)butanoic acid
CID 174337519
ethyl 5-[4-[3-fluoro-4-(4-hexylphenyl)phenyl]phenoxy]pentanoate
CID 101062327
8-(4-hydroxyphenoxy)-2-methyloctanoic acid
CID 10220978
2-amino-3-[4-(2,4-difluorophenyl)phenyl]propanoic acid
CID 170879935
1-(4-butoxyphenyl)-2-fluoro-4-pentylbenzene
CID 67842431
ethane;2-methyl-4-(4-phenylphenyl)butanoic acid
CID 144791729
2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid
CID 22618800
4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene
CID 67865378

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-[4-[4-(2,4-difluorophenyl)phenoxy]butoxy]phenyl]-2-methylbutanoic acid?
The IUPAC name of (2S)-4-[4-[4-[4-(2,4-difluorophenyl)phenoxy]butoxy]phenyl]-2-methylbutanoic acid (CID 94036766) is (2S)-4-[4-[4-[4-(2,4-difluorophenyl)phenoxy]butoxy]phenyl]-2-methylbutanoic acid.
What is the SMILES notation for (2S)-4-[4-[4-[4-(2,4-difluorophenyl)phenoxy]butoxy]phenyl]-2-methylbutanoic acid?
The canonical SMILES for (2S)-4-[4-[4-[4-(2,4-difluorophenyl)phenoxy]butoxy]phenyl]-2-methylbutanoic acid is C[C@@H](CCc1ccc(OCCCCOc2ccc(-c3ccc(F)cc3F)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-4-[4-[4-[4-(2,4-difluorophenyl)phenoxy]butoxy]phenyl]-2-methylbutanoic acid?
The InChIKey is ZFEWTSRQJVGNAL-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28F2O4/c1-19(27(30)31)4-5-20-6-11-23(12-7-20)32-16-2-3-17-33-24-13-8-21(9-14-24)25-15-10-22(28)18-26(25)29/h6-15,18-19H,2-5,16-17H2,1H3,(H,30,31)/t19-/m0/s1.
What are the key properties of (2S)-4-[4-[4-[4-(2,4-difluorophenyl)phenoxy]butoxy]phenyl]-2-methylbutanoic acid?
(2S)-4-[4-[4-[4-(2,4-difluorophenyl)phenoxy]butoxy]phenyl]-2-methylbutanoic acid has a molecular weight of 454.51 g/mol, XLogP of 6.52, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-[4-[4-(2,4-difluorophenyl)phenoxy]butoxy]phenyl]-2-methylbutanoic acid is sourced from PubChem (CID 94036766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).