hexyl 4-[2-(3-ethylphenoxy)propanoylamino]benzoate

C24H31NO4 — CID 53266843

IUPAChexyl 4-[2-(3-ethylphenoxy)propanoylamino]benzoate
SMILESCCCCCCOC(=O)c1ccc(NC(=O)C(C)Oc2cccc(CC)c2)cc1
InChIInChI=1S/C24H31NO4/c1-4-6-7-8-16-28-24(27)20-12-14-21(15-13-20)25-23(26)18(3)29-22-11-9-10-19(5-2)17-22/h9-15,17-18H,4-8,16H2,1-3H3,(H,25,26)
InChIKeySKZBYMLYIOWMQV-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.39
Rot. Bonds11

About hexyl 4-[2-(3-ethylphenoxy)propanoylamino]benzoate

hexyl 4-[2-(3-ethylphenoxy)propanoylamino]benzoate (PubChem CID 53266843) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is hexyl 4-[2-(3-ethylphenoxy)propanoylamino]benzoate.

Molecular Properties

Compound Namehexyl 4-[2-(3-ethylphenoxy)propanoylamino]benzoate
PubChem CID53266843
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Namehexyl 4-[2-(3-ethylphenoxy)propanoylamino]benzoate
SMILESCCCCCCOC(=O)c1ccc(NC(=O)C(C)Oc2cccc(CC)c2)cc1
InChIInChI=1S/C24H31NO4/c1-4-6-7-8-16-28-24(27)20-12-14-21(15-13-20)25-23(26)18(3)29-22-11-9-10-19(5-2)17-22/h9-15,17-18H,4-8,16H2,1-3H3,(H,25,26)
InChIKeySKZBYMLYIOWMQV-UHFFFAOYSA-N
XLogP5.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.39
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-(2-phenoxypropanoylamino)benzoate
CID 53265697
butyl 4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]benzoate
CID 95076819
hexyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate
CID 19191626
propyl 3-[2-(3-ethylphenoxy)propanoylamino]benzoate
CID 53266816
pentyl 4-[2-(4-ethoxyphenoxy)propanoylamino]benzoate
CID 53267194
butyl 4-[(2R)-1-anilino-1-oxopropan-2-yl]oxybenzoate
CID 7984457
hexyl 4-[2-(2,3-dimethylphenoxy)propanoylamino]benzoate
CID 53266719
butyl 4-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzoate
CID 53266872
(2S)-N-(4-ethoxyphenyl)-2-(3-ethylphenoxy)propanamide
CID 25465522
butyl 3-(2-phenoxypropanoylamino)benzoate
CID 53265691
2-(3-ethylphenoxy)-N-(4-methylsulfanylphenyl)propanamide
CID 53267152
2-(4-ethylphenoxy)-N-(4-heptoxyphenyl)propanamide
CID 4953412

Frequently Asked Questions

What is the IUPAC name of hexyl 4-[2-(3-ethylphenoxy)propanoylamino]benzoate?
The IUPAC name of hexyl 4-[2-(3-ethylphenoxy)propanoylamino]benzoate (CID 53266843) is hexyl 4-[2-(3-ethylphenoxy)propanoylamino]benzoate.
What is the SMILES notation for hexyl 4-[2-(3-ethylphenoxy)propanoylamino]benzoate?
The canonical SMILES for hexyl 4-[2-(3-ethylphenoxy)propanoylamino]benzoate is CCCCCCOC(=O)c1ccc(NC(=O)C(C)Oc2cccc(CC)c2)cc1.
What is the InChIKey of hexyl 4-[2-(3-ethylphenoxy)propanoylamino]benzoate?
The InChIKey is SKZBYMLYIOWMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-4-6-7-8-16-28-24(27)20-12-14-21(15-13-20)25-23(26)18(3)29-22-11-9-10-19(5-2)17-22/h9-15,17-18H,4-8,16H2,1-3H3,(H,25,26).
What are the key properties of hexyl 4-[2-(3-ethylphenoxy)propanoylamino]benzoate?
hexyl 4-[2-(3-ethylphenoxy)propanoylamino]benzoate has a molecular weight of 397.52 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-[2-(3-ethylphenoxy)propanoylamino]benzoate is sourced from PubChem (CID 53266843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).