3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methoxy]-2,4-dimethoxybenzoic acid

C23H28O8 — CID 176768268

IUPAC3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methoxy]-2,4-dimethoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(OC)c1OCOc1ccc(C(=O)CC(C)(C)C)c(O)c1C
InChIInChI=1S/C23H28O8/c1-13-17(9-7-14(19(13)25)16(24)11-23(2,3)4)30-12-31-21-18(28-5)10-8-15(22(26)27)20(21)29-6/h7-10,25H,11-12H2,1-6H3,(H,26,27)
InChIKeyYMTGQIJCJXRROG-UHFFFAOYSA-N
MW432.47 g/mol
LogP4.45
Rot. Bonds9

About 3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methoxy]-2,4-dimethoxybenzoic acid

3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methoxy]-2,4-dimethoxybenzoic acid (PubChem CID 176768268) has the molecular formula C23H28O8 and a molecular weight of 432.47 g/mol. Its IUPAC name is 3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methoxy]-2,4-dimethoxybenzoic acid.

Molecular Properties

Compound Name3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methoxy]-2,4-dimethoxybenzoic acid
PubChem CID176768268
Molecular FormulaC23H28O8
Molecular Weight432.47 g/mol
Exact Mass432.18
IUPAC Name3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methoxy]-2,4-dimethoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(OC)c1OCOc1ccc(C(=O)CC(C)(C)C)c(O)c1C
InChIInChI=1S/C23H28O8/c1-13-17(9-7-14(19(13)25)16(24)11-23(2,3)4)30-12-31-21-18(28-5)10-8-15(22(26)27)20(21)29-6/h7-10,25H,11-12H2,1-6H3,(H,26,27)
InChIKeyYMTGQIJCJXRROG-UHFFFAOYSA-N
XLogP4.45
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]but-2-enoxy]-2-methylbenzoic acid
CID 168958534
3-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-4-methoxybenzoic acid
CID 164609979
3-[6-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyridazin-3-yl]-2-methoxybenzoic acid
CID 168958467
3-[2-[2-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]ethylamino]ethoxy]-4-methoxybenzoic acid
CID 168958318
1-(2,4-dimethoxy-3-methylphenyl)-3,3-dimethylbutan-1-one
CID 95461337
3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-N,N-diethyl-4-methoxybenzamide
CID 118447076
3-ethoxy-2,4-dimethoxybenzoic acid
CID 171009382
5-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-methylbenzoic acid
CID 164622426
3-[2-[3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]propoxycarbonylamino]ethoxy]-4-methoxybenzoic acid
CID 175920159
3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-2-methylbenzoic acid
CID 168958378
4-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-3-methylbenzoic acid
CID 164615875
1-[2-hydroxy-3-methyl-4-(4-phenylsulfanylbutoxy)phenyl]-3,3-dimethylbutan-1-one
CID 176768271

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methoxy]-2,4-dimethoxybenzoic acid?
The IUPAC name of 3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methoxy]-2,4-dimethoxybenzoic acid (CID 176768268) is 3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methoxy]-2,4-dimethoxybenzoic acid.
What is the SMILES notation for 3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methoxy]-2,4-dimethoxybenzoic acid?
The canonical SMILES for 3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methoxy]-2,4-dimethoxybenzoic acid is COc1ccc(C(=O)O)c(OC)c1OCOc1ccc(C(=O)CC(C)(C)C)c(O)c1C.
What is the InChIKey of 3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methoxy]-2,4-dimethoxybenzoic acid?
The InChIKey is YMTGQIJCJXRROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O8/c1-13-17(9-7-14(19(13)25)16(24)11-23(2,3)4)30-12-31-21-18(28-5)10-8-15(22(26)27)20(21)29-6/h7-10,25H,11-12H2,1-6H3,(H,26,27).
What are the key properties of 3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methoxy]-2,4-dimethoxybenzoic acid?
3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methoxy]-2,4-dimethoxybenzoic acid has a molecular weight of 432.47 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methoxy]-2,4-dimethoxybenzoic acid is sourced from PubChem (CID 176768268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).