2-hexoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid

C24H29F3O5 — CID 139894771

IUPAC2-hexoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCCCCCCOC(Cc1ccc(OC)c(OCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C24H29F3O5/c1-3-4-5-6-13-31-22(23(28)29)15-18-9-12-20(30-2)21(14-18)32-16-17-7-10-19(11-8-17)24(25,26)27/h7-12,14,22H,3-6,13,15-16H2,1-2H3,(H,28,29)
InChIKeyQDPCTZZVBTXGFT-UHFFFAOYSA-N
MW454.49 g/mol
LogP5.89
Rot. Bonds13

About 2-hexoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid

2-hexoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 139894771) has the molecular formula C24H29F3O5 and a molecular weight of 454.49 g/mol. Its IUPAC name is 2-hexoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-hexoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
PubChem CID139894771
Molecular FormulaC24H29F3O5
Molecular Weight454.49 g/mol
Exact Mass454.20
IUPAC Name2-hexoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCCCCCCOC(Cc1ccc(OC)c(OCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C24H29F3O5/c1-3-4-5-6-13-31-22(23(28)29)15-18-9-12-20(30-2)21(14-18)32-16-17-7-10-19(11-8-17)24(25,26)27/h7-12,14,22H,3-6,13,15-16H2,1-2H3,(H,28,29)
InChIKeyQDPCTZZVBTXGFT-UHFFFAOYSA-N
XLogP5.89
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(3-chlorophenyl)methoxy]-4-methoxyphenyl]-2-ethoxypropanoic acid
CID 139894799
ethyl 3-[4-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-2-methylpropanoate
CID 154533761
3-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-propan-2-yloxypropanoic acid
CID 71000571
3-(4-methoxy-3-pentoxyphenyl)-2-thiophen-2-ylpropanoic acid
CID 20986503
2-butoxy-3-[3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazol-5-yl]propanoic acid
CID 142176289
2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]butanoic acid
CID 175151387
2-ethoxy-3-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid
CID 10344597
(3-hexoxy-4-methoxyphenyl)methanol
CID 29006684
methyl 2-hexoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 54519655
(2S)-2-butoxy-3-(3,4-dichlorophenyl)propanoic acid
CID 100540443
1-(4-methoxy-3-pentoxyphenyl)propan-2-amine
CID 54929182
(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoic acid
CID 11327111

Frequently Asked Questions

What is the IUPAC name of 2-hexoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 2-hexoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid (CID 139894771) is 2-hexoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-hexoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-hexoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid is CCCCCCOC(Cc1ccc(OC)c(OCc2ccc(C(F)(F)F)cc2)c1)C(=O)O.
What is the InChIKey of 2-hexoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is QDPCTZZVBTXGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3O5/c1-3-4-5-6-13-31-22(23(28)29)15-18-9-12-20(30-2)21(14-18)32-16-17-7-10-19(11-8-17)24(25,26)27/h7-12,14,22H,3-6,13,15-16H2,1-2H3,(H,28,29).
What are the key properties of 2-hexoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
2-hexoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 454.49 g/mol, XLogP of 5.89, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxy-3-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 139894771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).