methyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate

C20H21NO5 — CID 7741287

IUPACmethyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCCOc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C20H21NO5/c1-14(22)15-7-11-18(12-8-15)26-13-3-4-19(23)21-17-9-5-16(6-10-17)20(24)25-2/h5-12H,3-4,13H2,1-2H3,(H,21,23)
InChIKeyDWERUCYEYGGGGC-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.47
Rot. Bonds8

About methyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate

methyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate (PubChem CID 7741287) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate
PubChem CID7741287
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Namemethyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCCOc2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C20H21NO5/c1-14(22)15-7-11-18(12-8-15)26-13-3-4-19(23)21-17-9-5-16(6-10-17)20(24)25-2/h5-12H,3-4,13H2,1-2H3,(H,21,23)
InChIKeyDWERUCYEYGGGGC-UHFFFAOYSA-N
XLogP3.47
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetylphenyl)-4-(4-ethoxyphenoxy)butanamide
CID 7732574
butyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate
CID 7926976
methyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate
CID 19173575
4-(4-acetylphenoxy)-N-(4-methylsulfanylphenyl)butanamide
CID 27364869
4-[4-(4-acetylphenoxy)butanoylamino]-N-(4-ethoxyphenyl)benzamide
CID 4270360
methyl 4-[3-(4-chlorophenoxy)propanoylamino]benzoate
CID 108802931
methyl 4-(4-oxopentoxy)benzoate
CID 67943009
methyl 4-[[3-(4-acetylanilino)-3-oxopropyl]amino]benzoate
CID 109040990
4-(4-ethylphenoxy)-N-(4-ethylphenyl)butanamide
CID 19173503
methyl 4-(5-chloropentanoylamino)benzoate
CID 11507300
4-(4-acetylphenoxy)-N-(3-chloro-4-fluorophenyl)butanamide
CID 2634671
methyl 4-[[2-(4-butoxyanilino)-2-oxoethyl]amino]benzoate
CID 54816861

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate?
The IUPAC name of methyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate (CID 7741287) is methyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate.
What is the SMILES notation for methyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate?
The canonical SMILES for methyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCCOc2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of methyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate?
The InChIKey is DWERUCYEYGGGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-14(22)15-7-11-18(12-8-15)26-13-3-4-19(23)21-17-9-5-16(6-10-17)20(24)25-2/h5-12H,3-4,13H2,1-2H3,(H,21,23).
What are the key properties of methyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate?
methyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate has a molecular weight of 355.39 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate is sourced from PubChem (CID 7741287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).