ethane;(3E)-4-fluoropenta-1,3-diene;1-(1-prop-1-en-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one

C23H33FN2O4S — CID 142998526

IUPACethane;(3E)-4-fluoropenta-1,3-diene;1-(1-prop-1-en-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
SMILESC=C(C)S(=O)(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1.C=C/C=C(\C)F.CC
InChIInChI=1S/C16H20N2O4S.C5H7F.C2H6/c1-12(2)23(20,21)17-9-7-14(8-10-17)18-15-6-4-3-5-13(15)11-22-16(18)19;1-3-4-5(2)6;1-2/h3-6,14H,1,7-11H2,2H3;3-4H,1H2,2H3;1-2H3/b;5-4+;
InChIKeyMXMMIRFSZQAZPE-YHVJRZKVSA-N
MW452.59 g/mol
LogP5.54
Rot. Bonds4

About ethane;(3E)-4-fluoropenta-1,3-diene;1-(1-prop-1-en-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one

ethane;(3E)-4-fluoropenta-1,3-diene;1-(1-prop-1-en-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one (PubChem CID 142998526) has the molecular formula C23H33FN2O4S and a molecular weight of 452.59 g/mol. Its IUPAC name is ethane;(3E)-4-fluoropenta-1,3-diene;1-(1-prop-1-en-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Nameethane;(3E)-4-fluoropenta-1,3-diene;1-(1-prop-1-en-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
PubChem CID142998526
Molecular FormulaC23H33FN2O4S
Molecular Weight452.59 g/mol
Exact Mass452.21
IUPAC Nameethane;(3E)-4-fluoropenta-1,3-diene;1-(1-prop-1-en-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one
SMILESC=C(C)S(=O)(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1.C=C/C=C(\C)F.CC
InChIInChI=1S/C16H20N2O4S.C5H7F.C2H6/c1-12(2)23(20,21)17-9-7-14(8-10-17)18-15-6-4-3-5-13(15)11-22-16(18)19;1-3-4-5(2)6;1-2/h3-6,14H,1,7-11H2,2H3;3-4H,1H2,2H3;1-2H3/b;5-4+;
InChIKeyMXMMIRFSZQAZPE-YHVJRZKVSA-N
XLogP5.54
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-4-fluoropenta-1,3-diene;1-(1-prop-1-en-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The IUPAC name of ethane;(3E)-4-fluoropenta-1,3-diene;1-(1-prop-1-en-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one (CID 142998526) is ethane;(3E)-4-fluoropenta-1,3-diene;1-(1-prop-1-en-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for ethane;(3E)-4-fluoropenta-1,3-diene;1-(1-prop-1-en-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The canonical SMILES for ethane;(3E)-4-fluoropenta-1,3-diene;1-(1-prop-1-en-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one is C=C(C)S(=O)(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1.C=C/C=C(\C)F.CC.
What is the InChIKey of ethane;(3E)-4-fluoropenta-1,3-diene;1-(1-prop-1-en-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
The InChIKey is MXMMIRFSZQAZPE-YHVJRZKVSA-N. The full InChI is InChI=1S/C16H20N2O4S.C5H7F.C2H6/c1-12(2)23(20,21)17-9-7-14(8-10-17)18-15-6-4-3-5-13(15)11-22-16(18)19;1-3-4-5(2)6;1-2/h3-6,14H,1,7-11H2,2H3;3-4H,1H2,2H3;1-2H3/b;5-4+;.
What are the key properties of ethane;(3E)-4-fluoropenta-1,3-diene;1-(1-prop-1-en-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one?
ethane;(3E)-4-fluoropenta-1,3-diene;1-(1-prop-1-en-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one has a molecular weight of 452.59 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-4-fluoropenta-1,3-diene;1-(1-prop-1-en-2-ylsulfonylpiperidin-4-yl)-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 142998526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).