(E)-but-2-enedioic acid;4-(5-fluoro-1-benzofuran-7-yl)-3,3-dimethylpiperidine

C19H22FNO5 — CID 22495542

IUPAC(E)-but-2-enedioic acid;4-(5-fluoro-1-benzofuran-7-yl)-3,3-dimethylpiperidine
SMILESCC1(C)CNCCC1c1cc(F)cc2ccoc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H18FNO.C4H4O4/c1-15(2)9-17-5-3-13(15)12-8-11(16)7-10-4-6-18-14(10)12;5-3(6)1-2-4(7)8/h4,6-8,13,17H,3,5,9H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFJVNIXKPRNDONL-WLHGVMLRSA-N
MW363.39 g/mol
LogP3.39
Rot. Bonds3

About (E)-but-2-enedioic acid;4-(5-fluoro-1-benzofuran-7-yl)-3,3-dimethylpiperidine

(E)-but-2-enedioic acid;4-(5-fluoro-1-benzofuran-7-yl)-3,3-dimethylpiperidine (PubChem CID 22495542) has the molecular formula C19H22FNO5 and a molecular weight of 363.39 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;4-(5-fluoro-1-benzofuran-7-yl)-3,3-dimethylpiperidine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;4-(5-fluoro-1-benzofuran-7-yl)-3,3-dimethylpiperidine
PubChem CID22495542
Molecular FormulaC19H22FNO5
Molecular Weight363.39 g/mol
Exact Mass363.15
IUPAC Name(E)-but-2-enedioic acid;4-(5-fluoro-1-benzofuran-7-yl)-3,3-dimethylpiperidine
SMILESCC1(C)CNCCC1c1cc(F)cc2ccoc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H18FNO.C4H4O4/c1-15(2)9-17-5-3-13(15)12-8-11(16)7-10-4-6-18-14(10)12;5-3(6)1-2-4(7)8/h4,6-8,13,17H,3,5,9H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFJVNIXKPRNDONL-WLHGVMLRSA-N
XLogP3.39
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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;4-(5-fluoro-1-benzofuran-7-yl)-3,3-dimethylpiperidine?
The IUPAC name of (E)-but-2-enedioic acid;4-(5-fluoro-1-benzofuran-7-yl)-3,3-dimethylpiperidine (CID 22495542) is (E)-but-2-enedioic acid;4-(5-fluoro-1-benzofuran-7-yl)-3,3-dimethylpiperidine.
What is the SMILES notation for (E)-but-2-enedioic acid;4-(5-fluoro-1-benzofuran-7-yl)-3,3-dimethylpiperidine?
The canonical SMILES for (E)-but-2-enedioic acid;4-(5-fluoro-1-benzofuran-7-yl)-3,3-dimethylpiperidine is CC1(C)CNCCC1c1cc(F)cc2ccoc12.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;4-(5-fluoro-1-benzofuran-7-yl)-3,3-dimethylpiperidine?
The InChIKey is FJVNIXKPRNDONL-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H18FNO.C4H4O4/c1-15(2)9-17-5-3-13(15)12-8-11(16)7-10-4-6-18-14(10)12;5-3(6)1-2-4(7)8/h4,6-8,13,17H,3,5,9H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;4-(5-fluoro-1-benzofuran-7-yl)-3,3-dimethylpiperidine?
(E)-but-2-enedioic acid;4-(5-fluoro-1-benzofuran-7-yl)-3,3-dimethylpiperidine has a molecular weight of 363.39 g/mol, XLogP of 3.39, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;4-(5-fluoro-1-benzofuran-7-yl)-3,3-dimethylpiperidine is sourced from PubChem (CID 22495542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).