methyl 3-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-2-hydroxybenzoate

C21H23NO7 — CID 56543338

IUPACmethyl 3-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)CCCOc2ccc(C(C)=O)cc2OC)c1O
InChIInChI=1S/C21H23NO7/c1-13(23)14-9-10-17(18(12-14)27-2)29-11-5-8-19(24)22-16-7-4-6-15(20(16)25)21(26)28-3/h4,6-7,9-10,12,25H,5,8,11H2,1-3H3,(H,22,24)
InChIKeyWBTXMIZVVCCDEB-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.19
Rot. Bonds9

About methyl 3-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-2-hydroxybenzoate

methyl 3-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-2-hydroxybenzoate (PubChem CID 56543338) has the molecular formula C21H23NO7 and a molecular weight of 401.42 g/mol. Its IUPAC name is methyl 3-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-2-hydroxybenzoate
PubChem CID56543338
Molecular FormulaC21H23NO7
Molecular Weight401.42 g/mol
Exact Mass401.15
IUPAC Namemethyl 3-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)CCCOc2ccc(C(C)=O)cc2OC)c1O
InChIInChI=1S/C21H23NO7/c1-13(23)14-9-10-17(18(12-14)27-2)29-11-5-8-19(24)22-16-7-4-6-15(20(16)25)21(26)28-3/h4,6-7,9-10,12,25H,5,8,11H2,1-3H3,(H,22,24)
InChIKeyWBTXMIZVVCCDEB-UHFFFAOYSA-N
XLogP3.19
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-acetyl-2-methoxyphenoxy)-N-(2-aminophenyl)butanamide
CID 119422412
2-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-N-[(4-methylphenyl)methyl]benzamide
CID 55759450
N-(3-acetylphenyl)-4-(2-methoxyphenoxy)butanamide
CID 19181020
methyl 3-[[4-(5-chloro-2-methoxyphenyl)-4-oxobutanoyl]amino]-2-hydroxybenzoate
CID 108745871
methyl 3-[3-(3-chloro-4-methoxyphenyl)propanoylamino]-2-hydroxybenzoate
CID 56577397
4-(4-acetyl-2-methoxyphenoxy)-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]butanamide
CID 55791807
4-(4-acetyl-2-methoxyphenoxy)-N-(4-amino-3,5-dichlorophenyl)butanamide
CID 55789835
4-(4-acetyl-2-methoxyphenoxy)-N-(3-bromo-4-methylphenyl)butanamide
CID 55738606
methyl 2-hydroxy-3-[[4-oxo-4-(4-propoxyphenyl)butanoyl]amino]benzoate
CID 56576231
4-(4-acetyl-2-methoxyphenoxy)-N-[2-(2,6-dichlorophenyl)ethyl]butanamide
CID 60566414
4-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-N-propylbenzamide
CID 55894328
6-(4-acetyl-2-methoxyphenoxy)hexan-2-one
CID 62029689

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-2-hydroxybenzoate?
The IUPAC name of methyl 3-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-2-hydroxybenzoate (CID 56543338) is methyl 3-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-2-hydroxybenzoate.
What is the SMILES notation for methyl 3-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-2-hydroxybenzoate?
The canonical SMILES for methyl 3-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-2-hydroxybenzoate is COC(=O)c1cccc(NC(=O)CCCOc2ccc(C(C)=O)cc2OC)c1O.
What is the InChIKey of methyl 3-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-2-hydroxybenzoate?
The InChIKey is WBTXMIZVVCCDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO7/c1-13(23)14-9-10-17(18(12-14)27-2)29-11-5-8-19(24)22-16-7-4-6-15(20(16)25)21(26)28-3/h4,6-7,9-10,12,25H,5,8,11H2,1-3H3,(H,22,24).
What are the key properties of methyl 3-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-2-hydroxybenzoate?
methyl 3-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-2-hydroxybenzoate has a molecular weight of 401.42 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-2-hydroxybenzoate is sourced from PubChem (CID 56543338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).