(E)-but-2-enedioic acid;5-methyl-2-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one

C27H32N2O6 — CID 22068163

IUPAC(E)-but-2-enedioic acid;5-methyl-2-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one
SMILESCc1ccc2on(CCC3CCN(CCc4ccccc4)CC3)c(=O)c2c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H28N2O2.C4H4O4/c1-18-7-8-22-21(17-18)23(26)25(27-22)16-12-20-10-14-24(15-11-20)13-9-19-5-3-2-4-6-19;5-3(6)1-2-4(7)8/h2-8,17,20H,9-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJMOGGAOLHWFKJS-WLHGVMLRSA-N
MW480.56 g/mol
LogP3.96
Rot. Bonds8

About (E)-but-2-enedioic acid;5-methyl-2-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one

(E)-but-2-enedioic acid;5-methyl-2-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one (PubChem CID 22068163) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;5-methyl-2-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;5-methyl-2-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one
PubChem CID22068163
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name(E)-but-2-enedioic acid;5-methyl-2-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one
SMILESCc1ccc2on(CCC3CCN(CCc4ccccc4)CC3)c(=O)c2c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H28N2O2.C4H4O4/c1-18-7-8-22-21(17-18)23(26)25(27-22)16-12-20-10-14-24(15-11-20)13-9-19-5-3-2-4-6-19;5-3(6)1-2-4(7)8/h2-8,17,20H,9-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJMOGGAOLHWFKJS-WLHGVMLRSA-N
XLogP3.96
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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;5-methyl-2-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one?
The IUPAC name of (E)-but-2-enedioic acid;5-methyl-2-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one (CID 22068163) is (E)-but-2-enedioic acid;5-methyl-2-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one.
What is the SMILES notation for (E)-but-2-enedioic acid;5-methyl-2-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one?
The canonical SMILES for (E)-but-2-enedioic acid;5-methyl-2-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one is Cc1ccc2on(CCC3CCN(CCc4ccccc4)CC3)c(=O)c2c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;5-methyl-2-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one?
The InChIKey is JMOGGAOLHWFKJS-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H28N2O2.C4H4O4/c1-18-7-8-22-21(17-18)23(26)25(27-22)16-12-20-10-14-24(15-11-20)13-9-19-5-3-2-4-6-19;5-3(6)1-2-4(7)8/h2-8,17,20H,9-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;5-methyl-2-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one?
(E)-but-2-enedioic acid;5-methyl-2-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one has a molecular weight of 480.56 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;5-methyl-2-[2-[1-(2-phenylethyl)piperidin-4-yl]ethyl]-1,2-benzoxazol-3-one is sourced from PubChem (CID 22068163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).