1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)butane-1,4-dione

C15H11NO4 — CID 90363785

IUPAC1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccco1)c1ccc2ocnc2c1
InChIInChI=1S/C15H11NO4/c17-12(4-5-13(18)15-2-1-7-19-15)10-3-6-14-11(8-10)16-9-20-14/h1-3,6-9H,4-5H2
InChIKeyUBHPIKYZNPABGI-UHFFFAOYSA-N
MW269.26 g/mol
LogP3.27
Rot. Bonds5

About 1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)butane-1,4-dione

1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)butane-1,4-dione (PubChem CID 90363785) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)butane-1,4-dione
PubChem CID90363785
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Name1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccco1)c1ccc2ocnc2c1
InChIInChI=1S/C15H11NO4/c17-12(4-5-13(18)15-2-1-7-19-15)10-3-6-14-11(8-10)16-9-20-14/h1-3,6-9H,4-5H2
InChIKeyUBHPIKYZNPABGI-UHFFFAOYSA-N
XLogP3.27
TPSA73.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)butane-1,4-dione?
The IUPAC name of 1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)butane-1,4-dione (CID 90363785) is 1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)butane-1,4-dione.
What is the SMILES notation for 1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)butane-1,4-dione?
The canonical SMILES for 1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)butane-1,4-dione is O=C(CCC(=O)c1ccco1)c1ccc2ocnc2c1.
What is the InChIKey of 1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)butane-1,4-dione?
The InChIKey is UBHPIKYZNPABGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4/c17-12(4-5-13(18)15-2-1-7-19-15)10-3-6-14-11(8-10)16-9-20-14/h1-3,6-9H,4-5H2.
What are the key properties of 1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)butane-1,4-dione?
1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)butane-1,4-dione has a molecular weight of 269.26 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-5-yl)-4-(furan-2-yl)butane-1,4-dione is sourced from PubChem (CID 90363785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).