but-2-enedioic acid;[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] hexanoate

C22H27FN2O7 — CID 67559128

IUPACbut-2-enedioic acid;[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] hexanoate
SMILESCCCCCC(=O)ON1CCC(c2noc3cc(F)ccc23)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H23FN2O3.C4H4O4/c1-2-3-4-5-17(22)24-21-10-8-13(9-11-21)18-15-7-6-14(19)12-16(15)23-20-18;5-3(6)1-2-4(7)8/h6-7,12-13H,2-5,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyJZAOTSIKRWFAQX-UHFFFAOYSA-N
MW450.46 g/mol
LogP3.90
Rot. Bonds8

About but-2-enedioic acid;[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] hexanoate

but-2-enedioic acid;[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] hexanoate (PubChem CID 67559128) has the molecular formula C22H27FN2O7 and a molecular weight of 450.46 g/mol. Its IUPAC name is but-2-enedioic acid;[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] hexanoate.

Molecular Properties

Compound Namebut-2-enedioic acid;[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] hexanoate
PubChem CID67559128
Molecular FormulaC22H27FN2O7
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC Namebut-2-enedioic acid;[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] hexanoate
SMILESCCCCCC(=O)ON1CCC(c2noc3cc(F)ccc23)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H23FN2O3.C4H4O4/c1-2-3-4-5-17(22)24-21-10-8-13(9-11-21)18-15-7-6-14(19)12-16(15)23-20-18;5-3(6)1-2-4(7)8/h6-7,12-13H,2-5,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyJZAOTSIKRWFAQX-UHFFFAOYSA-N
XLogP3.90
TPSA130.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] hexanoate?
The IUPAC name of but-2-enedioic acid;[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] hexanoate (CID 67559128) is but-2-enedioic acid;[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] hexanoate.
What is the SMILES notation for but-2-enedioic acid;[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] hexanoate?
The canonical SMILES for but-2-enedioic acid;[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] hexanoate is CCCCCC(=O)ON1CCC(c2noc3cc(F)ccc23)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] hexanoate?
The InChIKey is JZAOTSIKRWFAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O3.C4H4O4/c1-2-3-4-5-17(22)24-21-10-8-13(9-11-21)18-15-7-6-14(19)12-16(15)23-20-18;5-3(6)1-2-4(7)8/h6-7,12-13H,2-5,8-11H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] hexanoate?
but-2-enedioic acid;[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] hexanoate has a molecular weight of 450.46 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] hexanoate is sourced from PubChem (CID 67559128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).