methyl 4-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]benzoate

C21H23NO4 — CID 40724039

IUPACmethyl 4-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]benzoate
SMILESCCCc1ccc(C(=O)CCC(=O)Nc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C21H23NO4/c1-3-4-15-5-7-16(8-6-15)19(23)13-14-20(24)22-18-11-9-17(10-12-18)21(25)26-2/h5-12H,3-4,13-14H2,1-2H3,(H,22,24)
InChIKeyXJEFUQAXGMUATB-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.03
Rot. Bonds8

About methyl 4-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]benzoate

methyl 4-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]benzoate (PubChem CID 40724039) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is methyl 4-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]benzoate
PubChem CID40724039
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Namemethyl 4-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]benzoate
SMILESCCCc1ccc(C(=O)CCC(=O)Nc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C21H23NO4/c1-3-4-15-5-7-16(8-6-15)19(23)13-14-20(24)22-18-11-9-17(10-12-18)21(25)26-2/h5-12H,3-4,13-14H2,1-2H3,(H,22,24)
InChIKeyXJEFUQAXGMUATB-UHFFFAOYSA-N
XLogP4.03
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-oxo-N-phenyl-4-(4-propylphenyl)butanamide
CID 9341017
methyl 4-[[4-(4-bromophenyl)-4-oxobutanoyl]amino]benzoate
CID 1347180
N-(4-ethylphenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 2443081
methyl 4-[(E)-[2-oxo-2-(4-propylanilino)ethoxy]iminomethyl]benzoate
CID 24581694
methyl 4-oxo-4-(4-propylphenyl)butanoate
CID 82116427
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
4-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-4-(4-propylphenyl)butanamide
CID 26683095
methyl 4-[[3-(4-ethylanilino)-3-oxopropyl]amino]benzoate
CID 109036302
4-oxo-N-(4-propylphenyl)-4-thiophen-2-ylbutanamide
CID 9294245
4-(4-ethylphenyl)-N-(4-methylsulfanylphenyl)-4-oxobutanamide
CID 24505212
4-oxo-N-propyl-4-(4-propylphenyl)butanamide
CID 94273839
methyl 4-[[4-(3-methoxyphenyl)-4-oxobutanoyl]amino]benzoate
CID 110424348

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]benzoate (CID 40724039) is methyl 4-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]benzoate is CCCc1ccc(C(=O)CCC(=O)Nc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]benzoate?
The InChIKey is XJEFUQAXGMUATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-3-4-15-5-7-16(8-6-15)19(23)13-14-20(24)22-18-11-9-17(10-12-18)21(25)26-2/h5-12H,3-4,13-14H2,1-2H3,(H,22,24).
What are the key properties of methyl 4-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]benzoate?
methyl 4-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]benzoate has a molecular weight of 353.42 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]benzoate is sourced from PubChem (CID 40724039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).