4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzoic acid

C23H26O7 — CID 168958353

IUPAC4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzoic acid
SMILESCCCC(=O)c1ccc(OC/C=C/COc2ccc(C(=O)O)cc2OC)c(C)c1O
InChIInChI=1S/C23H26O7/c1-4-7-18(24)17-9-11-19(15(2)22(17)25)29-12-5-6-13-30-20-10-8-16(23(26)27)14-21(20)28-3/h5-6,8-11,14,25H,4,7,12-13H2,1-3H3,(H,26,27)/b6-5+
InChIKeyLKGCFKAUHRSNFE-AATRIKPKSA-N
MW414.45 g/mol
LogP4.40
Rot. Bonds11

About 4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzoic acid

4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzoic acid (PubChem CID 168958353) has the molecular formula C23H26O7 and a molecular weight of 414.45 g/mol. Its IUPAC name is 4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzoic acid
PubChem CID168958353
Molecular FormulaC23H26O7
Molecular Weight414.45 g/mol
Exact Mass414.17
IUPAC Name4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzoic acid
SMILESCCCC(=O)c1ccc(OC/C=C/COc2ccc(C(=O)O)cc2OC)c(C)c1O
InChIInChI=1S/C23H26O7/c1-4-7-18(24)17-9-11-19(15(2)22(17)25)29-12-5-6-13-30-20-10-8-16(23(26)27)14-21(20)28-3/h5-6,8-11,14,25H,4,7,12-13H2,1-3H3,(H,26,27)/b6-5+
InChIKeyLKGCFKAUHRSNFE-AATRIKPKSA-N
XLogP4.40
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-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

4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzaldehyde
CID 168958504
1-(2-hydroxy-4-methoxy-3-methylphenyl)butan-1-one
CID 13287046
3-[4-[4-(4-fluoro-4-methylpentanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid
CID 118447135
4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid
CID 90643903
3-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]-4-methoxybenzoic acid
CID 90643896
3-[5-(4-butanoyl-3-hydroxy-2-methylphenoxy)pentoxy]-2-methylbenzoic acid
CID 168958478
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-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethoxy]ethylamino]benzoic acid
CID 168958338
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-methoxyphenyl] formate
CID 126551960
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzoic acid?
The IUPAC name of 4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzoic acid (CID 168958353) is 4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzoic acid?
The canonical SMILES for 4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzoic acid is CCCC(=O)c1ccc(OC/C=C/COc2ccc(C(=O)O)cc2OC)c(C)c1O.
What is the InChIKey of 4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzoic acid?
The InChIKey is LKGCFKAUHRSNFE-AATRIKPKSA-N. The full InChI is InChI=1S/C23H26O7/c1-4-7-18(24)17-9-11-19(15(2)22(17)25)29-12-5-6-13-30-20-10-8-16(23(26)27)14-21(20)28-3/h5-6,8-11,14,25H,4,7,12-13H2,1-3H3,(H,26,27)/b6-5+.
What are the key properties of 4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzoic acid?
4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzoic acid has a molecular weight of 414.45 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzoic acid is sourced from PubChem (CID 168958353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).