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

C26H25N3O5 — CID 11442526

IUPAC4-[3-[[3-anilino-3-(1,3-benzoxazol-6-yl)propanoyl]amino]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(NC(=O)CC(Nc2ccccc2)c2ccc3ncoc3c2)c1
InChIInChI=1S/C26H25N3O5/c30-25(29-20-8-4-9-21(15-20)33-13-5-10-26(31)32)16-23(28-19-6-2-1-3-7-19)18-11-12-22-24(14-18)34-17-27-22/h1-4,6-9,11-12,14-15,17,23,28H,5,10,13,16H2,(H,29,30)(H,31,32)
InChIKeyTZZCYHLXVXSWPP-UHFFFAOYSA-N
MW459.50 g/mol
LogP5.25
Rot. Bonds11

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

4-[3-[[3-anilino-3-(1,3-benzoxazol-6-yl)propanoyl]amino]phenoxy]butanoic acid (PubChem CID 11442526) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is 4-[3-[[3-anilino-3-(1,3-benzoxazol-6-yl)propanoyl]amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-[[3-anilino-3-(1,3-benzoxazol-6-yl)propanoyl]amino]phenoxy]butanoic acid
PubChem CID11442526
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name4-[3-[[3-anilino-3-(1,3-benzoxazol-6-yl)propanoyl]amino]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1cccc(NC(=O)CC(Nc2ccccc2)c2ccc3ncoc3c2)c1
InChIInChI=1S/C26H25N3O5/c30-25(29-20-8-4-9-21(15-20)33-13-5-10-26(31)32)16-23(28-19-6-2-1-3-7-19)18-11-12-22-24(14-18)34-17-27-22/h1-4,6-9,11-12,14-15,17,23,28H,5,10,13,16H2,(H,29,30)(H,31,32)
InChIKeyTZZCYHLXVXSWPP-UHFFFAOYSA-N
XLogP5.25
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 ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-[[3-anilino-3-(1,3-benzoxazol-6-yl)propanoyl]amino]phenoxy]butanoic acid with MolForge

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Related Compounds

4-[3-[3-(2-anilino-1,3-benzoxazol-6-yl)propanoylamino]phenoxy]butanoic acid
CID 68819554
3-amino-N-[3-(2-methoxyethoxy)phenyl]-3-phenylpropanamide
CID 119949876
6-(3-ethoxyanilino)-6-oxohexanoic acid
CID 54866810
4-[3-(2-methoxyethoxy)anilino]-4-oxobutanoic acid
CID 17169763
N-[3-oxo-1-phenyl-3-[3-(pyridin-2-ylmethoxy)anilino]propyl]benzamide
CID 46460902
4-[3-(3-cyanopropoxy)anilino]-4-oxobutanoic acid
CID 60933599
N-(3-methoxyphenyl)-1,3-benzoxazole-6-carboxamide
CID 110765121
N-[3-(2-phenoxyethoxy)phenyl]-2-(1-phenylpropylamino)acetamide
CID 54845800
N-(1,3-benzoxazol-6-yl)butanamide
CID 110728829
3-amino-N-[3-(2-methoxyethoxy)phenyl]butanamide
CID 54862322
5-oxo-5-[4-(2-phenoxyethoxy)anilino]pentanoic acid
CID 4958221
5-oxo-5-(3-propan-2-yloxyanilino)pentanoic acid
CID 17154732

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-anilino-3-(1,3-benzoxazol-6-yl)propanoyl]amino]phenoxy]butanoic acid?
The IUPAC name of 4-[3-[[3-anilino-3-(1,3-benzoxazol-6-yl)propanoyl]amino]phenoxy]butanoic acid (CID 11442526) is 4-[3-[[3-anilino-3-(1,3-benzoxazol-6-yl)propanoyl]amino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[3-[[3-anilino-3-(1,3-benzoxazol-6-yl)propanoyl]amino]phenoxy]butanoic acid?
The canonical SMILES for 4-[3-[[3-anilino-3-(1,3-benzoxazol-6-yl)propanoyl]amino]phenoxy]butanoic acid is O=C(O)CCCOc1cccc(NC(=O)CC(Nc2ccccc2)c2ccc3ncoc3c2)c1.
What is the InChIKey of 4-[3-[[3-anilino-3-(1,3-benzoxazol-6-yl)propanoyl]amino]phenoxy]butanoic acid?
The InChIKey is TZZCYHLXVXSWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c30-25(29-20-8-4-9-21(15-20)33-13-5-10-26(31)32)16-23(28-19-6-2-1-3-7-19)18-11-12-22-24(14-18)34-17-27-22/h1-4,6-9,11-12,14-15,17,23,28H,5,10,13,16H2,(H,29,30)(H,31,32).
What are the key properties of 4-[3-[[3-anilino-3-(1,3-benzoxazol-6-yl)propanoyl]amino]phenoxy]butanoic acid?
4-[3-[[3-anilino-3-(1,3-benzoxazol-6-yl)propanoyl]amino]phenoxy]butanoic acid has a molecular weight of 459.50 g/mol, XLogP of 5.25, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-anilino-3-(1,3-benzoxazol-6-yl)propanoyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 11442526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).