3-[4-[4-(4-fluoro-4-methylpentanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid

C25H31FO7 — CID 118447135

IUPAC3-[4-[4-(4-fluoro-4-methylpentanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1OCCCCOc1ccc(C(=O)CCC(C)(C)F)c(O)c1C
InChIInChI=1S/C25H31FO7/c1-16-20(10-8-18(23(16)28)19(27)11-12-25(2,3)26)32-13-5-6-14-33-22-15-17(24(29)30)7-9-21(22)31-4/h7-10,15,28H,5-6,11-14H2,1-4H3,(H,29,30)
InChIKeyWAUMOWLEECOPDT-UHFFFAOYSA-N
MW462.51 g/mol
LogP5.36
Rot. Bonds13

About 3-[4-[4-(4-fluoro-4-methylpentanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid

3-[4-[4-(4-fluoro-4-methylpentanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid (PubChem CID 118447135) has the molecular formula C25H31FO7 and a molecular weight of 462.51 g/mol. Its IUPAC name is 3-[4-[4-(4-fluoro-4-methylpentanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[4-[4-(4-fluoro-4-methylpentanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid
PubChem CID118447135
Molecular FormulaC25H31FO7
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC Name3-[4-[4-(4-fluoro-4-methylpentanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1OCCCCOc1ccc(C(=O)CCC(C)(C)F)c(O)c1C
InChIInChI=1S/C25H31FO7/c1-16-20(10-8-18(23(16)28)19(27)11-12-25(2,3)26)32-13-5-6-14-33-22-15-17(24(29)30)7-9-21(22)31-4/h7-10,15,28H,5-6,11-14H2,1-4H3,(H,29,30)
InChIKeyWAUMOWLEECOPDT-UHFFFAOYSA-N
XLogP5.36
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]-4-methoxybenzoic acid
CID 90643896
3-[2-[2-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]ethylamino]ethoxy]-4-methoxybenzoic acid
CID 168958318
3-[2-[3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]propoxycarbonylamino]ethoxy]-4-methoxybenzoic acid
CID 175920159
3-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-4-methoxybenzoic acid
CID 164609979
3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-N,N-diethyl-4-methoxybenzamide
CID 118447076
4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid
CID 90643903
4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzoic acid
CID 168958353
1-[2-hydroxy-4-[4-[2-methoxy-5-(4-methylsulfanylpiperazine-1-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one
CID 144944424
3-[4-[4-(2,2-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxy-N-methylbenzamide
CID 118437072
3-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethoxy]ethylamino]benzoic acid
CID 168958338
3-[5-(4-butanoyl-3-hydroxy-2-methylphenoxy)pentoxy]-2-methylbenzoic acid
CID 168958478
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-fluoro-4-methylpentanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid?
The IUPAC name of 3-[4-[4-(4-fluoro-4-methylpentanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid (CID 118447135) is 3-[4-[4-(4-fluoro-4-methylpentanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[4-[4-(4-fluoro-4-methylpentanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid?
The canonical SMILES for 3-[4-[4-(4-fluoro-4-methylpentanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1OCCCCOc1ccc(C(=O)CCC(C)(C)F)c(O)c1C.
What is the InChIKey of 3-[4-[4-(4-fluoro-4-methylpentanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid?
The InChIKey is WAUMOWLEECOPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FO7/c1-16-20(10-8-18(23(16)28)19(27)11-12-25(2,3)26)32-13-5-6-14-33-22-15-17(24(29)30)7-9-21(22)31-4/h7-10,15,28H,5-6,11-14H2,1-4H3,(H,29,30).
What are the key properties of 3-[4-[4-(4-fluoro-4-methylpentanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid?
3-[4-[4-(4-fluoro-4-methylpentanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid has a molecular weight of 462.51 g/mol, XLogP of 5.36, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-fluoro-4-methylpentanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid is sourced from PubChem (CID 118447135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).