(E)-but-2-enedioic acid;3-[1-(2-ethyl-1,3-dioxan-2-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole

C22H27FN2O7 — CID 67558716

IUPAC(E)-but-2-enedioic acid;3-[1-(2-ethyl-1,3-dioxan-2-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESCCC1(N2CCC(c3noc4cc(F)ccc34)CC2)OCCCO1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H23FN2O3.C4H4O4/c1-2-18(22-10-3-11-23-18)21-8-6-13(7-9-21)17-15-5-4-14(19)12-16(15)24-20-17;5-3(6)1-2-4(7)8/h4-5,12-13H,2-3,6-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCMZJVCHKKBBURB-WLHGVMLRSA-N
MW450.46 g/mol
LogP3.36
Rot. Bonds5

About (E)-but-2-enedioic acid;3-[1-(2-ethyl-1,3-dioxan-2-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole

(E)-but-2-enedioic acid;3-[1-(2-ethyl-1,3-dioxan-2-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole (PubChem CID 67558716) has the molecular formula C22H27FN2O7 and a molecular weight of 450.46 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-[1-(2-ethyl-1,3-dioxan-2-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-[1-(2-ethyl-1,3-dioxan-2-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole
PubChem CID67558716
Molecular FormulaC22H27FN2O7
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC Name(E)-but-2-enedioic acid;3-[1-(2-ethyl-1,3-dioxan-2-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESCCC1(N2CCC(c3noc4cc(F)ccc34)CC2)OCCCO1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H23FN2O3.C4H4O4/c1-2-18(22-10-3-11-23-18)21-8-6-13(7-9-21)17-15-5-4-14(19)12-16(15)24-20-17;5-3(6)1-2-4(7)8/h4-5,12-13H,2-3,6-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCMZJVCHKKBBURB-WLHGVMLRSA-N
XLogP3.36
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-[1-(2-ethyl-1,3-dioxan-2-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The IUPAC name of (E)-but-2-enedioic acid;3-[1-(2-ethyl-1,3-dioxan-2-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole (CID 67558716) is (E)-but-2-enedioic acid;3-[1-(2-ethyl-1,3-dioxan-2-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole.
What is the SMILES notation for (E)-but-2-enedioic acid;3-[1-(2-ethyl-1,3-dioxan-2-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The canonical SMILES for (E)-but-2-enedioic acid;3-[1-(2-ethyl-1,3-dioxan-2-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole is CCC1(N2CCC(c3noc4cc(F)ccc34)CC2)OCCCO1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-[1-(2-ethyl-1,3-dioxan-2-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The InChIKey is CMZJVCHKKBBURB-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H23FN2O3.C4H4O4/c1-2-18(22-10-3-11-23-18)21-8-6-13(7-9-21)17-15-5-4-14(19)12-16(15)24-20-17;5-3(6)1-2-4(7)8/h4-5,12-13H,2-3,6-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-[1-(2-ethyl-1,3-dioxan-2-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
(E)-but-2-enedioic acid;3-[1-(2-ethyl-1,3-dioxan-2-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole has a molecular weight of 450.46 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-[1-(2-ethyl-1,3-dioxan-2-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 67558716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).