5-[4-(1,3-benzoxazol-2-yl)anilino]-5-oxopentanoic acid

C18H16N2O4 — CID 763458

IUPAC5-[4-(1,3-benzoxazol-2-yl)anilino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C18H16N2O4/c21-16(6-3-7-17(22)23)19-13-10-8-12(9-11-13)18-20-14-4-1-2-5-15(14)24-18/h1-2,4-5,8-11H,3,6-7H2,(H,19,21)(H,22,23)
InChIKeyVKIFEHDHQIOGCZ-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.69
Rot. Bonds6

About 5-[4-(1,3-benzoxazol-2-yl)anilino]-5-oxopentanoic acid

5-[4-(1,3-benzoxazol-2-yl)anilino]-5-oxopentanoic acid (PubChem CID 763458) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 5-[4-(1,3-benzoxazol-2-yl)anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-(1,3-benzoxazol-2-yl)anilino]-5-oxopentanoic acid
PubChem CID763458
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name5-[4-(1,3-benzoxazol-2-yl)anilino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C18H16N2O4/c21-16(6-3-7-17(22)23)19-13-10-8-12(9-11-13)18-20-14-4-1-2-5-15(14)24-18/h1-2,4-5,8-11H,3,6-7H2,(H,19,21)(H,22,23)
InChIKeyVKIFEHDHQIOGCZ-UHFFFAOYSA-N
XLogP3.69
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897122
N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 762785
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 16602721
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(2-methoxyphenyl)acetamide
CID 1331218
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylbutanamide
CID 2966077
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(2,6-dimethylphenoxy)acetamide
CID 1026063
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dichlorophenyl)acetamide
CID 18225429
N-[4-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 21167568
N-[4-(1,3-benzoxazol-2-yl)phenyl]cyclohexanecarboxamide
CID 777186
2-(1,3-benzodioxol-5-yl)-N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 41107745
8-oxo-8-(4-phenylanilino)octanoic acid
CID 23092302
4-[4-(1,3-benzoxazol-2-yl)phenoxy]-N-hydroxybutanamide
CID 24772014

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzoxazol-2-yl)anilino]-5-oxopentanoic acid?
The IUPAC name of 5-[4-(1,3-benzoxazol-2-yl)anilino]-5-oxopentanoic acid (CID 763458) is 5-[4-(1,3-benzoxazol-2-yl)anilino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-(1,3-benzoxazol-2-yl)anilino]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-(1,3-benzoxazol-2-yl)anilino]-5-oxopentanoic acid is O=C(O)CCCC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of 5-[4-(1,3-benzoxazol-2-yl)anilino]-5-oxopentanoic acid?
The InChIKey is VKIFEHDHQIOGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c21-16(6-3-7-17(22)23)19-13-10-8-12(9-11-13)18-20-14-4-1-2-5-15(14)24-18/h1-2,4-5,8-11H,3,6-7H2,(H,19,21)(H,22,23).
What are the key properties of 5-[4-(1,3-benzoxazol-2-yl)anilino]-5-oxopentanoic acid?
5-[4-(1,3-benzoxazol-2-yl)anilino]-5-oxopentanoic acid has a molecular weight of 324.34 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-benzoxazol-2-yl)anilino]-5-oxopentanoic acid is sourced from PubChem (CID 763458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).