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

C21H24O7 — CID 90643896

IUPAC3-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1OCCCCOc1ccc(C(C)=O)c(O)c1C
InChIInChI=1S/C21H24O7/c1-13-17(9-7-16(14(2)22)20(13)23)27-10-4-5-11-28-19-12-15(21(24)25)6-8-18(19)26-3/h6-9,12,23H,4-5,10-11H2,1-3H3,(H,24,25)
InChIKeySTILBAKCFOJDEJ-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.85
Rot. Bonds10

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

3-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]-4-methoxybenzoic acid (PubChem CID 90643896) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is 3-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]-4-methoxybenzoic acid
PubChem CID90643896
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Name3-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1OCCCCOc1ccc(C(C)=O)c(O)c1C
InChIInChI=1S/C21H24O7/c1-13-17(9-7-16(14(2)22)20(13)23)27-10-4-5-11-28-19-12-15(21(24)25)6-8-18(19)26-3/h6-9,12,23H,4-5,10-11H2,1-3H3,(H,24,25)
InChIKeySTILBAKCFOJDEJ-UHFFFAOYSA-N
XLogP3.85
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.85
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-(4-fluoro-4-methylpentanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid
CID 118447135
3-[2-[2-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]ethylamino]ethoxy]-4-methoxybenzoic acid
CID 168958318
4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid
CID 90643903
3-[2-[3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]propoxycarbonylamino]ethoxy]-4-methoxybenzoic acid
CID 175920159
3-[4-[4-(2,2-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxy-N-methylbenzamide
CID 118437072
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-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
2-(4-acetyl-3-hydroxy-2-methylphenoxy)acetic acid
CID 21287011
1-[2-hydroxy-4-[4-[2-methoxy-5-(4-methylsulfanylpiperazine-1-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one
CID 144944424
4-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]benzonitrile
CID 11348362

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]-4-methoxybenzoic acid?
The IUPAC name of 3-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]-4-methoxybenzoic acid (CID 90643896) is 3-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]-4-methoxybenzoic acid?
The canonical SMILES for 3-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1OCCCCOc1ccc(C(C)=O)c(O)c1C.
What is the InChIKey of 3-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]-4-methoxybenzoic acid?
The InChIKey is STILBAKCFOJDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O7/c1-13-17(9-7-16(14(2)22)20(13)23)27-10-4-5-11-28-19-12-15(21(24)25)6-8-18(19)26-3/h6-9,12,23H,4-5,10-11H2,1-3H3,(H,24,25).
What are the key properties of 3-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]-4-methoxybenzoic acid?
3-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]-4-methoxybenzoic acid has a molecular weight of 388.42 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]-4-methoxybenzoic acid is sourced from PubChem (CID 90643896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).