1-[4-(furan-2-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone

C15H17NO4 — CID 540501

IUPAC1-[4-(furan-2-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
SMILESCC(=O)C1C(c2ccco2)c2c(noc2C)CC1(C)O
InChIInChI=1S/C15H17NO4/c1-8(17)14-13(11-5-4-6-19-11)12-9(2)20-16-10(12)7-15(14,3)18/h4-6,13-14,18H,7H2,1-3H3
InChIKeyMTRYVHWTJQTMGH-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.22
Rot. Bonds2

About 1-[4-(furan-2-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone

1-[4-(furan-2-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone (PubChem CID 540501) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 1-[4-(furan-2-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(furan-2-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
PubChem CID540501
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name1-[4-(furan-2-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
SMILESCC(=O)C1C(c2ccco2)c2c(noc2C)CC1(C)O
InChIInChI=1S/C15H17NO4/c1-8(17)14-13(11-5-4-6-19-11)12-9(2)20-16-10(12)7-15(14,3)18/h4-6,13-14,18H,7H2,1-3H3
InChIKeyMTRYVHWTJQTMGH-UHFFFAOYSA-N
XLogP2.22
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The IUPAC name of 1-[4-(furan-2-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone (CID 540501) is 1-[4-(furan-2-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone.
What is the SMILES notation for 1-[4-(furan-2-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The canonical SMILES for 1-[4-(furan-2-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone is CC(=O)C1C(c2ccco2)c2c(noc2C)CC1(C)O.
What is the InChIKey of 1-[4-(furan-2-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The InChIKey is MTRYVHWTJQTMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-8(17)14-13(11-5-4-6-19-11)12-9(2)20-16-10(12)7-15(14,3)18/h4-6,13-14,18H,7H2,1-3H3.
What are the key properties of 1-[4-(furan-2-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
1-[4-(furan-2-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone has a molecular weight of 275.30 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone is sourced from PubChem (CID 540501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).