methyl 4-[3-[[2-(2-anilino-1,3-benzoxazol-5-yl)acetyl]amino]phenoxy]butanoate

C26H25N3O5 — CID 18433368

IUPACmethyl 4-[3-[[2-(2-anilino-1,3-benzoxazol-5-yl)acetyl]amino]phenoxy]butanoate
SMILESCOC(=O)CCCOc1cccc(NC(=O)Cc2ccc3oc(Nc4ccccc4)nc3c2)c1
InChIInChI=1S/C26H25N3O5/c1-32-25(31)11-6-14-33-21-10-5-9-20(17-21)27-24(30)16-18-12-13-23-22(15-18)29-26(34-23)28-19-7-3-2-4-8-19/h2-5,7-10,12-13,15,17H,6,11,14,16H2,1H3,(H,27,30)(H,28,29)
InChIKeyFMEFKTVPQAAGQX-UHFFFAOYSA-N
MW459.50 g/mol
LogP5.08
Rot. Bonds10

About methyl 4-[3-[[2-(2-anilino-1,3-benzoxazol-5-yl)acetyl]amino]phenoxy]butanoate

methyl 4-[3-[[2-(2-anilino-1,3-benzoxazol-5-yl)acetyl]amino]phenoxy]butanoate (PubChem CID 18433368) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is methyl 4-[3-[[2-(2-anilino-1,3-benzoxazol-5-yl)acetyl]amino]phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-[[2-(2-anilino-1,3-benzoxazol-5-yl)acetyl]amino]phenoxy]butanoate
PubChem CID18433368
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Namemethyl 4-[3-[[2-(2-anilino-1,3-benzoxazol-5-yl)acetyl]amino]phenoxy]butanoate
SMILESCOC(=O)CCCOc1cccc(NC(=O)Cc2ccc3oc(Nc4ccccc4)nc3c2)c1
InChIInChI=1S/C26H25N3O5/c1-32-25(31)11-6-14-33-21-10-5-9-20(17-21)27-24(30)16-18-12-13-23-22(15-18)29-26(34-23)28-19-7-3-2-4-8-19/h2-5,7-10,12-13,15,17H,6,11,14,16H2,1H3,(H,27,30)(H,28,29)
InChIKeyFMEFKTVPQAAGQX-UHFFFAOYSA-N
XLogP5.08
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[[2-(2-anilino-1,3-benzoxazol-5-yl)acetyl]amino]phenoxy]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-[3-(2-anilino-1,3-benzoxazol-6-yl)propanoylamino]phenoxy]butanoic acid
CID 68819554
methyl 4-[4-(1,3-benzoxazol-2-ylamino)phenoxy]butanoate
CID 133302692
N-(2-anilino-1,3-benzoxazol-5-yl)pentanamide
CID 142744266
N-(2-anilino-1,3-benzoxazol-5-yl)-5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentanamide
CID 71554835
methyl 2-[3-[(2-phenylacetyl)amino]phenoxy]acetate
CID 891990
[2-(3-methoxyanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 2588862
methyl 3-oxo-3-[3-(2-phenylethoxy)anilino]propanoate
CID 28638067
N-(3-acetamidophenyl)-2-(2-methyl-1,3-benzoxazol-5-yl)acetamide
CID 110773893
2-(4-methoxyphenyl)-N-(3-propoxyphenyl)acetamide
CID 17096682
N-(3-ethoxyphenyl)-1,3-benzoxazol-2-amine
CID 53419157
2-(4-chlorophenyl)-N-[3-(2-phenoxyethoxy)phenyl]acetamide
CID 17123541
3-phenylpropyl 5-oxo-5-[3-(3-phenylpropoxy)anilino]pentanoate
CID 17133251

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[2-(2-anilino-1,3-benzoxazol-5-yl)acetyl]amino]phenoxy]butanoate?
The IUPAC name of methyl 4-[3-[[2-(2-anilino-1,3-benzoxazol-5-yl)acetyl]amino]phenoxy]butanoate (CID 18433368) is methyl 4-[3-[[2-(2-anilino-1,3-benzoxazol-5-yl)acetyl]amino]phenoxy]butanoate.
What is the SMILES notation for methyl 4-[3-[[2-(2-anilino-1,3-benzoxazol-5-yl)acetyl]amino]phenoxy]butanoate?
The canonical SMILES for methyl 4-[3-[[2-(2-anilino-1,3-benzoxazol-5-yl)acetyl]amino]phenoxy]butanoate is COC(=O)CCCOc1cccc(NC(=O)Cc2ccc3oc(Nc4ccccc4)nc3c2)c1.
What is the InChIKey of methyl 4-[3-[[2-(2-anilino-1,3-benzoxazol-5-yl)acetyl]amino]phenoxy]butanoate?
The InChIKey is FMEFKTVPQAAGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-32-25(31)11-6-14-33-21-10-5-9-20(17-21)27-24(30)16-18-12-13-23-22(15-18)29-26(34-23)28-19-7-3-2-4-8-19/h2-5,7-10,12-13,15,17H,6,11,14,16H2,1H3,(H,27,30)(H,28,29).
What are the key properties of methyl 4-[3-[[2-(2-anilino-1,3-benzoxazol-5-yl)acetyl]amino]phenoxy]butanoate?
methyl 4-[3-[[2-(2-anilino-1,3-benzoxazol-5-yl)acetyl]amino]phenoxy]butanoate has a molecular weight of 459.50 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[2-(2-anilino-1,3-benzoxazol-5-yl)acetyl]amino]phenoxy]butanoate is sourced from PubChem (CID 18433368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).