butyl 4-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzoate

C24H31NO4 — CID 53266872

IUPACbutyl 4-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(C)Oc2ccc(C(C)C)c(C)c2)cc1
InChIInChI=1S/C24H31NO4/c1-6-7-14-28-24(27)19-8-10-20(11-9-19)25-23(26)18(5)29-21-12-13-22(16(2)3)17(4)15-21/h8-13,15-16,18H,6-7,14H2,1-5H3,(H,25,26)
InChIKeyJUISABGQLYNIOC-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.48
Rot. Bonds9

About butyl 4-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzoate

butyl 4-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzoate (PubChem CID 53266872) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is butyl 4-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzoate
PubChem CID53266872
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Namebutyl 4-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(C)Oc2ccc(C(C)C)c(C)c2)cc1
InChIInChI=1S/C24H31NO4/c1-6-7-14-28-24(27)19-8-10-20(11-9-19)25-23(26)18(5)29-21-12-13-22(16(2)3)17(4)15-21/h8-13,15-16,18H,6-7,14H2,1-5H3,(H,25,26)
InChIKeyJUISABGQLYNIOC-UHFFFAOYSA-N
XLogP5.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 4-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzoate with MolForge

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Related Compounds

butyl 4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]benzoate
CID 95076819
hexyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate
CID 19191626
pentyl 4-[2-(4-ethoxyphenoxy)propanoylamino]benzoate
CID 53267194
butyl 4-[(2R)-1-anilino-1-oxopropan-2-yl]oxybenzoate
CID 7984457
hexyl 4-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 19172754
ethyl 4-[[(2S)-2-(3,4-dimethylphenoxy)propanoyl]amino]benzoate
CID 889850
hexyl 4-(2-phenoxypropanoylamino)benzoate
CID 53265697
butyl 4-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate
CID 92676627
hexyl 4-[2-(3-ethylphenoxy)propanoylamino]benzoate
CID 53266843
butyl 4-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]oxybenzoate
CID 7984447
ethyl 4-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]benzoate
CID 837427
hexyl 4-[2-(2,3-dimethylphenoxy)propanoylamino]benzoate
CID 53266719

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzoate?
The IUPAC name of butyl 4-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzoate (CID 53266872) is butyl 4-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzoate.
What is the SMILES notation for butyl 4-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzoate?
The canonical SMILES for butyl 4-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C(C)Oc2ccc(C(C)C)c(C)c2)cc1.
What is the InChIKey of butyl 4-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzoate?
The InChIKey is JUISABGQLYNIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-6-7-14-28-24(27)19-8-10-20(11-9-19)25-23(26)18(5)29-21-12-13-22(16(2)3)17(4)15-21/h8-13,15-16,18H,6-7,14H2,1-5H3,(H,25,26).
What are the key properties of butyl 4-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzoate?
butyl 4-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzoate has a molecular weight of 397.52 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzoate is sourced from PubChem (CID 53266872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).