(2Z)-2-[(5-bromo-1-benzofuran-2-yl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one

C25H24BrNO4 — CID 29098779

IUPAC(2Z)-2-[(5-bromo-1-benzofuran-2-yl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one
SMILESC[C@H]1C[C@H](C)CN(Cc2c(O)ccc3c2O/C(=C\c2cc4cc(Br)ccc4o2)C3=O)C1
InChIInChI=1S/C25H24BrNO4/c1-14-7-15(2)12-27(11-14)13-20-21(28)5-4-19-24(29)23(31-25(19)20)10-18-9-16-8-17(26)3-6-22(16)30-18/h3-6,8-10,14-15,28H,7,11-13H2,1-2H3/b23-10-/t14-,15-/m0/s1
InChIKeyWXVVYZNDIKTCAH-KPNMMZSSSA-N
MW482.37 g/mol
LogP5.99
Rot. Bonds3

About (2Z)-2-[(5-bromo-1-benzofuran-2-yl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one

(2Z)-2-[(5-bromo-1-benzofuran-2-yl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one (PubChem CID 29098779) has the molecular formula C25H24BrNO4 and a molecular weight of 482.37 g/mol. Its IUPAC name is (2Z)-2-[(5-bromo-1-benzofuran-2-yl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(5-bromo-1-benzofuran-2-yl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one
PubChem CID29098779
Molecular FormulaC25H24BrNO4
Molecular Weight482.37 g/mol
Exact Mass481.09
IUPAC Name(2Z)-2-[(5-bromo-1-benzofuran-2-yl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one
SMILESC[C@H]1C[C@H](C)CN(Cc2c(O)ccc3c2O/C(=C\c2cc4cc(Br)ccc4o2)C3=O)C1
InChIInChI=1S/C25H24BrNO4/c1-14-7-15(2)12-27(11-14)13-20-21(28)5-4-19-24(29)23(31-25(19)20)10-18-9-16-8-17(26)3-6-22(16)30-18/h3-6,8-10,14-15,28H,7,11-13H2,1-2H3/b23-10-/t14-,15-/m0/s1
InChIKeyWXVVYZNDIKTCAH-KPNMMZSSSA-N
XLogP5.99
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.37
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(5-bromo-1-benzofuran-2-yl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(5-bromo-1-benzofuran-2-yl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one (CID 29098779) is (2Z)-2-[(5-bromo-1-benzofuran-2-yl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(5-bromo-1-benzofuran-2-yl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(5-bromo-1-benzofuran-2-yl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one is C[C@H]1C[C@H](C)CN(Cc2c(O)ccc3c2O/C(=C\c2cc4cc(Br)ccc4o2)C3=O)C1.
What is the InChIKey of (2Z)-2-[(5-bromo-1-benzofuran-2-yl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one?
The InChIKey is WXVVYZNDIKTCAH-KPNMMZSSSA-N. The full InChI is InChI=1S/C25H24BrNO4/c1-14-7-15(2)12-27(11-14)13-20-21(28)5-4-19-24(29)23(31-25(19)20)10-18-9-16-8-17(26)3-6-22(16)30-18/h3-6,8-10,14-15,28H,7,11-13H2,1-2H3/b23-10-/t14-,15-/m0/s1.
What are the key properties of (2Z)-2-[(5-bromo-1-benzofuran-2-yl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one?
(2Z)-2-[(5-bromo-1-benzofuran-2-yl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one has a molecular weight of 482.37 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5-bromo-1-benzofuran-2-yl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one is sourced from PubChem (CID 29098779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).