hexyl 4-(2-phenoxypropanoylamino)benzoate

C22H27NO4 — CID 53265697

IUPAChexyl 4-(2-phenoxypropanoylamino)benzoate
SMILESCCCCCCOC(=O)c1ccc(NC(=O)C(C)Oc2ccccc2)cc1
InChIInChI=1S/C22H27NO4/c1-3-4-5-9-16-26-22(25)18-12-14-19(15-13-18)23-21(24)17(2)27-20-10-7-6-8-11-20/h6-8,10-15,17H,3-5,9,16H2,1-2H3,(H,23,24)
InChIKeyALLKGAKKOIEWLL-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.83
Rot. Bonds10

About hexyl 4-(2-phenoxypropanoylamino)benzoate

hexyl 4-(2-phenoxypropanoylamino)benzoate (PubChem CID 53265697) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is hexyl 4-(2-phenoxypropanoylamino)benzoate.

Molecular Properties

Compound Namehexyl 4-(2-phenoxypropanoylamino)benzoate
PubChem CID53265697
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Namehexyl 4-(2-phenoxypropanoylamino)benzoate
SMILESCCCCCCOC(=O)c1ccc(NC(=O)C(C)Oc2ccccc2)cc1
InChIInChI=1S/C22H27NO4/c1-3-4-5-9-16-26-22(25)18-12-14-19(15-13-18)23-21(24)17(2)27-20-10-7-6-8-11-20/h6-8,10-15,17H,3-5,9,16H2,1-2H3,(H,23,24)
InChIKeyALLKGAKKOIEWLL-UHFFFAOYSA-N
XLogP4.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.83
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

butyl 4-[(2R)-1-anilino-1-oxopropan-2-yl]oxybenzoate
CID 7984457
hexyl 4-[2-(3-ethylphenoxy)propanoylamino]benzoate
CID 53266843
pentyl 4-[2-(4-ethoxyphenoxy)propanoylamino]benzoate
CID 53267194
butyl 4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]benzoate
CID 95076819
hexyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate
CID 19191626
butyl 3-(2-phenoxypropanoylamino)benzoate
CID 53265691
hexyl 4-[2-(2,3-dimethylphenoxy)propanoylamino]benzoate
CID 53266719
propyl 4-[2-[4-(2-phenylpropan-2-yl)phenoxy]propanoylamino]benzoate
CID 53266643
butyl 4-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzoate
CID 53266872
N-(3-hexoxyphenyl)-2-phenoxypropanamide
CID 17094791
(1-anilino-1-oxopropan-2-yl) 4-hexoxybenzoate
CID 5078511
2-(4-ethylphenoxy)-N-(4-heptoxyphenyl)propanamide
CID 4953412

Frequently Asked Questions

What is the IUPAC name of hexyl 4-(2-phenoxypropanoylamino)benzoate?
The IUPAC name of hexyl 4-(2-phenoxypropanoylamino)benzoate (CID 53265697) is hexyl 4-(2-phenoxypropanoylamino)benzoate.
What is the SMILES notation for hexyl 4-(2-phenoxypropanoylamino)benzoate?
The canonical SMILES for hexyl 4-(2-phenoxypropanoylamino)benzoate is CCCCCCOC(=O)c1ccc(NC(=O)C(C)Oc2ccccc2)cc1.
What is the InChIKey of hexyl 4-(2-phenoxypropanoylamino)benzoate?
The InChIKey is ALLKGAKKOIEWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-3-4-5-9-16-26-22(25)18-12-14-19(15-13-18)23-21(24)17(2)27-20-10-7-6-8-11-20/h6-8,10-15,17H,3-5,9,16H2,1-2H3,(H,23,24).
What are the key properties of hexyl 4-(2-phenoxypropanoylamino)benzoate?
hexyl 4-(2-phenoxypropanoylamino)benzoate has a molecular weight of 369.46 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-(2-phenoxypropanoylamino)benzoate is sourced from PubChem (CID 53265697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).