7-[(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enoxy]-4-methylchromen-2-one

C26H25FN2O4 — CID 57334255

IUPAC7-[(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OC/C=C/CN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIInChI=1S/C26H25FN2O4/c1-17-14-25(30)32-23-16-20(5-7-21(17)23)31-13-3-2-10-29-11-8-18(9-12-29)26-22-6-4-19(27)15-24(22)33-28-26/h2-7,14-16,18H,8-13H2,1H3/b3-2+
InChIKeyYIIXRNABTOPDGG-NSCUHMNNSA-N
MW448.49 g/mol
LogP5.20
Rot. Bonds6

About 7-[(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enoxy]-4-methylchromen-2-one

7-[(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enoxy]-4-methylchromen-2-one (PubChem CID 57334255) has the molecular formula C26H25FN2O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is 7-[(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enoxy]-4-methylchromen-2-one
PubChem CID57334255
Molecular FormulaC26H25FN2O4
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC Name7-[(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OC/C=C/CN3CCC(c4noc5cc(F)ccc45)CC3)ccc12
InChIInChI=1S/C26H25FN2O4/c1-17-14-25(30)32-23-16-20(5-7-21(17)23)31-13-3-2-10-29-11-8-18(9-12-29)26-22-6-4-19(27)15-24(22)33-28-26/h2-7,14-16,18H,8-13H2,1H3/b3-2+
InChIKeyYIIXRNABTOPDGG-NSCUHMNNSA-N
XLogP5.20
TPSA68.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enoxy]-4-methylchromen-2-one (CID 57334255) is 7-[(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OC/C=C/CN3CCC(c4noc5cc(F)ccc45)CC3)ccc12.
What is the InChIKey of 7-[(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enoxy]-4-methylchromen-2-one?
The InChIKey is YIIXRNABTOPDGG-NSCUHMNNSA-N. The full InChI is InChI=1S/C26H25FN2O4/c1-17-14-25(30)32-23-16-20(5-7-21(17)23)31-13-3-2-10-29-11-8-18(9-12-29)26-22-6-4-19(27)15-24(22)33-28-26/h2-7,14-16,18H,8-13H2,1H3/b3-2+.
What are the key properties of 7-[(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enoxy]-4-methylchromen-2-one?
7-[(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enoxy]-4-methylchromen-2-one has a molecular weight of 448.49 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]but-2-enoxy]-4-methylchromen-2-one is sourced from PubChem (CID 57334255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).