pentyl 4-[4-(2-methylphenoxy)butanoylamino]benzoate

C23H29NO4 — CID 19173316

IUPACpentyl 4-[4-(2-methylphenoxy)butanoylamino]benzoate
SMILESCCCCCOC(=O)c1ccc(NC(=O)CCCOc2ccccc2C)cc1
InChIInChI=1S/C23H29NO4/c1-3-4-7-16-28-23(26)19-12-14-20(15-13-19)24-22(25)11-8-17-27-21-10-6-5-9-18(21)2/h5-6,9-10,12-15H,3-4,7-8,11,16-17H2,1-2H3,(H,24,25)
InChIKeyNAAPXLCDLWHINM-UHFFFAOYSA-N
MW383.49 g/mol
LogP5.14
Rot. Bonds11

About pentyl 4-[4-(2-methylphenoxy)butanoylamino]benzoate

pentyl 4-[4-(2-methylphenoxy)butanoylamino]benzoate (PubChem CID 19173316) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is pentyl 4-[4-(2-methylphenoxy)butanoylamino]benzoate.

Molecular Properties

Compound Namepentyl 4-[4-(2-methylphenoxy)butanoylamino]benzoate
PubChem CID19173316
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Namepentyl 4-[4-(2-methylphenoxy)butanoylamino]benzoate
SMILESCCCCCOC(=O)c1ccc(NC(=O)CCCOc2ccccc2C)cc1
InChIInChI=1S/C23H29NO4/c1-3-4-7-16-28-23(26)19-12-14-20(15-13-19)24-22(25)11-8-17-27-21-10-6-5-9-18(21)2/h5-6,9-10,12-15H,3-4,7-8,11,16-17H2,1-2H3,(H,24,25)
InChIKeyNAAPXLCDLWHINM-UHFFFAOYSA-N
XLogP5.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexyl 4-[4-(2,4-dimethylphenoxy)butanoylamino]benzoate
CID 19177713
butyl 4-(decanoylamino)benzoate
CID 3404776
ethyl 4-[4-(2-methoxyphenoxy)butanoylamino]benzoate
CID 19180961
4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid
CID 110442715
butyl 4-[4-(4-ethylphenoxy)butanoylamino]benzoate
CID 19173521
butyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate
CID 7926976
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 4-(icosanoylamino)benzoate
CID 4522300
methyl 4-[4-(2-ethoxyphenoxy)butanoylamino]benzoate
CID 7901202
N-[4-[[[2-(2-methylphenoxy)acetyl]amino]carbamoyl]phenyl]pentanamide
CID 4926318
hexyl 4-[[2-(2-prop-2-enylphenoxy)acetyl]amino]benzoate
CID 19237223
octyl 4-[[3-(2-methoxyphenyl)-3-oxopropanoyl]amino]benzoate
CID 4550624

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[4-(2-methylphenoxy)butanoylamino]benzoate?
The IUPAC name of pentyl 4-[4-(2-methylphenoxy)butanoylamino]benzoate (CID 19173316) is pentyl 4-[4-(2-methylphenoxy)butanoylamino]benzoate.
What is the SMILES notation for pentyl 4-[4-(2-methylphenoxy)butanoylamino]benzoate?
The canonical SMILES for pentyl 4-[4-(2-methylphenoxy)butanoylamino]benzoate is CCCCCOC(=O)c1ccc(NC(=O)CCCOc2ccccc2C)cc1.
What is the InChIKey of pentyl 4-[4-(2-methylphenoxy)butanoylamino]benzoate?
The InChIKey is NAAPXLCDLWHINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-3-4-7-16-28-23(26)19-12-14-20(15-13-19)24-22(25)11-8-17-27-21-10-6-5-9-18(21)2/h5-6,9-10,12-15H,3-4,7-8,11,16-17H2,1-2H3,(H,24,25).
What are the key properties of pentyl 4-[4-(2-methylphenoxy)butanoylamino]benzoate?
pentyl 4-[4-(2-methylphenoxy)butanoylamino]benzoate has a molecular weight of 383.49 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[4-(2-methylphenoxy)butanoylamino]benzoate is sourced from PubChem (CID 19173316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).