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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Launch Full Analysis

Related Compounds

ethyl decanoate;(E)-4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]oxy-4-oxobut-2-enoic acid
CID 67561131
[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl] N-butylcarbamate
CID 67591930
[1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylbutyl] decanoate
CID 67561214
(9E)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]octadeca-9,12-dien-1-one
CID 175098735
6-fluoro-3-(1-heptylpiperidin-4-yl)-1,2-benzoxazole
CID 174359166
bis(but-2-enedioic acid);6-fluoro-3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole
CID 67070997
5-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid
CID 45495525
(E)-but-2-enedioic acid;3-[1-(2-ethyl-1,3-dioxan-2-yl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 67558716
(E)-but-2-enedioic acid;[(2R)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-methylpropyl] ethaneperoxoate
CID 22867481
but-2-enedioic acid;2-[3-(1,3-dioxoisoindol-2-yl)-1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]decanoic acid
CID 67070974
(E)-but-2-enedioic acid;3-[1-[2-(1,3-dihydroisoindol-2-yl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 18467304
(E)-but-2-enedioic acid;1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 67167479

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).