4-[3-[3-(2-anilino-1,3-benzoxazol-6-yl)propanoylamino]phenoxy]butanoic acid

C26H25N3O5 — CID 68819554

IUPAC4-[3-[3-(2-anilino-1,3-benzoxazol-6-yl)propanoylamino]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(NC(=O)CCc2ccc3nc(Nc4ccccc4)oc3c2)c1
InChIInChI=1S/C26H25N3O5/c30-24(27-20-8-4-9-21(17-20)33-15-5-10-25(31)32)14-12-18-11-13-22-23(16-18)34-26(29-22)28-19-6-2-1-3-7-19/h1-4,6-9,11,13,16-17H,5,10,12,14-15H2,(H,27,30)(H,28,29)(H,31,32)
InChIKeyLSFSTMXFFDNMJQ-UHFFFAOYSA-N
MW459.50 g/mol
LogP5.39
Rot. Bonds11

About 4-[3-[3-(2-anilino-1,3-benzoxazol-6-yl)propanoylamino]phenoxy]butanoic acid

4-[3-[3-(2-anilino-1,3-benzoxazol-6-yl)propanoylamino]phenoxy]butanoic acid (PubChem CID 68819554) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is 4-[3-[3-(2-anilino-1,3-benzoxazol-6-yl)propanoylamino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-[3-(2-anilino-1,3-benzoxazol-6-yl)propanoylamino]phenoxy]butanoic acid
PubChem CID68819554
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name4-[3-[3-(2-anilino-1,3-benzoxazol-6-yl)propanoylamino]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(NC(=O)CCc2ccc3nc(Nc4ccccc4)oc3c2)c1
InChIInChI=1S/C26H25N3O5/c30-24(27-20-8-4-9-21(17-20)33-15-5-10-25(31)32)14-12-18-11-13-22-23(16-18)34-26(29-22)28-19-6-2-1-3-7-19/h1-4,6-9,11,13,16-17H,5,10,12,14-15H2,(H,27,30)(H,28,29)(H,31,32)
InChIKeyLSFSTMXFFDNMJQ-UHFFFAOYSA-N
XLogP5.39
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[[2-(2-anilino-1,3-benzoxazol-5-yl)acetyl]amino]phenoxy]butanoate
CID 18433368
3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid
CID 18008952
3-(4-aminophenyl)-N-[3-(2-phenylethoxy)phenyl]propanamide
CID 54795311
methyl 4-[4-(1,3-benzoxazol-2-ylamino)phenoxy]butanoate
CID 133302692
N-(2-methyl-1,3-benzoxazol-6-yl)-3-phenoxypropanamide
CID 110729007
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
4-[3-[[3-anilino-3-(1,3-benzoxazol-6-yl)propanoyl]amino]phenoxy]butanoic acid
CID 11442526
N-[3-(3-methylbutoxy)phenyl]-3-phenylpropanamide
CID 17097232
4-chloro-N-[3-(2-phenylethoxy)phenyl]butanamide
CID 17161027
N-[3-[[2-oxo-2-[3-(2-phenoxyethoxy)anilino]ethyl]amino]phenyl]-3-phenylpropanamide
CID 54837399
5-oxo-5-[3-(3-phenylpropanoylamino)anilino]pentanoic acid
CID 17222888

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(2-anilino-1,3-benzoxazol-6-yl)propanoylamino]phenoxy]butanoic acid?
The IUPAC name of 4-[3-[3-(2-anilino-1,3-benzoxazol-6-yl)propanoylamino]phenoxy]butanoic acid (CID 68819554) is 4-[3-[3-(2-anilino-1,3-benzoxazol-6-yl)propanoylamino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[3-[3-(2-anilino-1,3-benzoxazol-6-yl)propanoylamino]phenoxy]butanoic acid?
The canonical SMILES for 4-[3-[3-(2-anilino-1,3-benzoxazol-6-yl)propanoylamino]phenoxy]butanoic acid is O=C(O)CCCOc1cccc(NC(=O)CCc2ccc3nc(Nc4ccccc4)oc3c2)c1.
What is the InChIKey of 4-[3-[3-(2-anilino-1,3-benzoxazol-6-yl)propanoylamino]phenoxy]butanoic acid?
The InChIKey is LSFSTMXFFDNMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c30-24(27-20-8-4-9-21(17-20)33-15-5-10-25(31)32)14-12-18-11-13-22-23(16-18)34-26(29-22)28-19-6-2-1-3-7-19/h1-4,6-9,11,13,16-17H,5,10,12,14-15H2,(H,27,30)(H,28,29)(H,31,32).
What are the key properties of 4-[3-[3-(2-anilino-1,3-benzoxazol-6-yl)propanoylamino]phenoxy]butanoic acid?
4-[3-[3-(2-anilino-1,3-benzoxazol-6-yl)propanoylamino]phenoxy]butanoic acid has a molecular weight of 459.50 g/mol, XLogP of 5.39, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(2-anilino-1,3-benzoxazol-6-yl)propanoylamino]phenoxy]butanoic acid is sourced from PubChem (CID 68819554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).