3-[2-[2-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]ethylamino]ethoxy]-4-methoxybenzoic acid

C25H33NO7 — CID 168958318

IUPAC3-[2-[2-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]ethylamino]ethoxy]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1OCCNCCOc1ccc(C(=O)CC(C)(C)C)c(O)c1C
InChIInChI=1S/C25H33NO7/c1-16-20(9-7-18(23(16)28)19(27)15-25(2,3)4)32-12-10-26-11-13-33-22-14-17(24(29)30)6-8-21(22)31-5/h6-9,14,26,28H,10-13,15H2,1-5H3,(H,29,30)
InChIKeyZITSQDXDZOPYEN-UHFFFAOYSA-N
MW459.54 g/mol
LogP4.07
Rot. Bonds12

About 3-[2-[2-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]ethylamino]ethoxy]-4-methoxybenzoic acid

3-[2-[2-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]ethylamino]ethoxy]-4-methoxybenzoic acid (PubChem CID 168958318) has the molecular formula C25H33NO7 and a molecular weight of 459.54 g/mol. Its IUPAC name is 3-[2-[2-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]ethylamino]ethoxy]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[2-[2-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]ethylamino]ethoxy]-4-methoxybenzoic acid
PubChem CID168958318
Molecular FormulaC25H33NO7
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC Name3-[2-[2-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]ethylamino]ethoxy]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1OCCNCCOc1ccc(C(=O)CC(C)(C)C)c(O)c1C
InChIInChI=1S/C25H33NO7/c1-16-20(9-7-18(23(16)28)19(27)15-25(2,3)4)32-12-10-26-11-13-33-22-14-17(24(29)30)6-8-21(22)31-5/h6-9,14,26,28H,10-13,15H2,1-5H3,(H,29,30)
InChIKeyZITSQDXDZOPYEN-UHFFFAOYSA-N
XLogP4.07
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]ethylamino]ethoxy]-4-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
3-[4-[4-(4-fluoro-4-methylpentanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid
CID 118447135
3-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]-4-methoxybenzoic acid
CID 90643896
1-[2-hydroxy-4-[4-[2-methoxy-5-(4-methylsulfanylpiperazine-1-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one
CID 144944424
4-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-3-methylbenzoic acid
CID 164615875
3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methoxy]-2,4-dimethoxybenzoic acid
CID 176768268
3-chloro-4-[(2R)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]benzoic acid
CID 164623088
1-[2-hydroxy-3-methyl-4-(4-phenylsulfanylbutoxy)phenyl]-3,3-dimethylbutan-1-one
CID 176768271
4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid
CID 90643903
3-[4-[4-(2,2-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxy-N-methylbenzamide
CID 118437072

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]ethylamino]ethoxy]-4-methoxybenzoic acid?
The IUPAC name of 3-[2-[2-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]ethylamino]ethoxy]-4-methoxybenzoic acid (CID 168958318) is 3-[2-[2-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]ethylamino]ethoxy]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[2-[2-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]ethylamino]ethoxy]-4-methoxybenzoic acid?
The canonical SMILES for 3-[2-[2-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]ethylamino]ethoxy]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1OCCNCCOc1ccc(C(=O)CC(C)(C)C)c(O)c1C.
What is the InChIKey of 3-[2-[2-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]ethylamino]ethoxy]-4-methoxybenzoic acid?
The InChIKey is ZITSQDXDZOPYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO7/c1-16-20(9-7-18(23(16)28)19(27)15-25(2,3)4)32-12-10-26-11-13-33-22-14-17(24(29)30)6-8-21(22)31-5/h6-9,14,26,28H,10-13,15H2,1-5H3,(H,29,30).
What are the key properties of 3-[2-[2-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]ethylamino]ethoxy]-4-methoxybenzoic acid?
3-[2-[2-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]ethylamino]ethoxy]-4-methoxybenzoic acid has a molecular weight of 459.54 g/mol, XLogP of 4.07, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]ethylamino]ethoxy]-4-methoxybenzoic acid is sourced from PubChem (CID 168958318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).