hexyl 4-[2-(2,3-dimethylphenoxy)propanoylamino]benzoate

C24H31NO4 — CID 53266719

IUPAChexyl 4-[2-(2,3-dimethylphenoxy)propanoylamino]benzoate
SMILESCCCCCCOC(=O)c1ccc(NC(=O)C(C)Oc2cccc(C)c2C)cc1
InChIInChI=1S/C24H31NO4/c1-5-6-7-8-16-28-24(27)20-12-14-21(15-13-20)25-23(26)19(4)29-22-11-9-10-17(2)18(22)3/h9-15,19H,5-8,16H2,1-4H3,(H,25,26)
InChIKeyKCLWDHNGNKSHNC-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.45
Rot. Bonds10

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

hexyl 4-[2-(2,3-dimethylphenoxy)propanoylamino]benzoate (PubChem CID 53266719) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is hexyl 4-[2-(2,3-dimethylphenoxy)propanoylamino]benzoate.

Molecular Properties

Compound Namehexyl 4-[2-(2,3-dimethylphenoxy)propanoylamino]benzoate
PubChem CID53266719
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Namehexyl 4-[2-(2,3-dimethylphenoxy)propanoylamino]benzoate
SMILESCCCCCCOC(=O)c1ccc(NC(=O)C(C)Oc2cccc(C)c2C)cc1
InChIInChI=1S/C24H31NO4/c1-5-6-7-8-16-28-24(27)20-12-14-21(15-13-20)25-23(26)19(4)29-22-11-9-10-17(2)18(22)3/h9-15,19H,5-8,16H2,1-4H3,(H,25,26)
InChIKeyKCLWDHNGNKSHNC-UHFFFAOYSA-N
XLogP5.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.45
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
N-(4-butylphenyl)-2-(2,3-dimethylphenoxy)propanamide
CID 43905153
hexyl 4-[2-(3-ethylphenoxy)propanoylamino]benzoate
CID 53266843
hexyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate
CID 19191626
propyl 4-[[(2R)-2-(2,6-dimethylphenoxy)propanoyl]amino]benzoate
CID 9297307
butyl 4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]benzoate
CID 95076819
pentyl 4-[2-(4-ethoxyphenoxy)propanoylamino]benzoate
CID 53267194
2-(2,3-dimethylphenoxy)-N-phenylpropanamide
CID 43909351
butyl 4-[(2R)-1-anilino-1-oxopropan-2-yl]oxybenzoate
CID 7984457
butyl 4-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzoate
CID 53266872
ethyl 3-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4-methylbenzoate
CID 30397857
2-(2,6-dimethylphenoxy)-N-(4-heptoxyphenyl)propanamide
CID 4958569

Frequently Asked Questions

What is the IUPAC name of hexyl 4-[2-(2,3-dimethylphenoxy)propanoylamino]benzoate?
The IUPAC name of hexyl 4-[2-(2,3-dimethylphenoxy)propanoylamino]benzoate (CID 53266719) is hexyl 4-[2-(2,3-dimethylphenoxy)propanoylamino]benzoate.
What is the SMILES notation for hexyl 4-[2-(2,3-dimethylphenoxy)propanoylamino]benzoate?
The canonical SMILES for hexyl 4-[2-(2,3-dimethylphenoxy)propanoylamino]benzoate is CCCCCCOC(=O)c1ccc(NC(=O)C(C)Oc2cccc(C)c2C)cc1.
What is the InChIKey of hexyl 4-[2-(2,3-dimethylphenoxy)propanoylamino]benzoate?
The InChIKey is KCLWDHNGNKSHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-5-6-7-8-16-28-24(27)20-12-14-21(15-13-20)25-23(26)19(4)29-22-11-9-10-17(2)18(22)3/h9-15,19H,5-8,16H2,1-4H3,(H,25,26).
What are the key properties of hexyl 4-[2-(2,3-dimethylphenoxy)propanoylamino]benzoate?
hexyl 4-[2-(2,3-dimethylphenoxy)propanoylamino]benzoate has a molecular weight of 397.52 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-[2-(2,3-dimethylphenoxy)propanoylamino]benzoate is sourced from PubChem (CID 53266719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).