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

C17H14N2O4 — CID 777052

IUPAC4-[3-(1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(-c2nc3ccccc3o2)c1
InChIInChI=1S/C17H14N2O4/c20-15(8-9-16(21)22)18-12-5-3-4-11(10-12)17-19-13-6-1-2-7-14(13)23-17/h1-7,10H,8-9H2,(H,18,20)(H,21,22)
InChIKeyCJXUKQSCFZPIQG-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.30
Rot. Bonds5

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

4-[3-(1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid (PubChem CID 777052) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 4-[3-(1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid
PubChem CID777052
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name4-[3-(1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)Nc1cccc(-c2nc3ccccc3o2)c1
InChIInChI=1S/C17H14N2O4/c20-15(8-9-16(21)22)18-12-5-3-4-11(10-12)17-19-13-6-1-2-7-14(13)23-17/h1-7,10H,8-9H2,(H,18,20)(H,21,22)
InChIKeyCJXUKQSCFZPIQG-UHFFFAOYSA-N
XLogP3.30
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid (CID 777052) is 4-[3-(1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1cccc(-c2nc3ccccc3o2)c1.
What is the InChIKey of 4-[3-(1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid?
The InChIKey is CJXUKQSCFZPIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c20-15(8-9-16(21)22)18-12-5-3-4-11(10-12)17-19-13-6-1-2-7-14(13)23-17/h1-7,10H,8-9H2,(H,18,20)(H,21,22).
What are the key properties of 4-[3-(1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid?
4-[3-(1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid has a molecular weight of 310.31 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzoxazol-2-yl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 777052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).