2-cinnamylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one

C23H23NO3 — CID 4885784

IUPAC2-cinnamylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
SMILESO=C1C(=CC=Cc2ccccc2)Oc2c1ccc(O)c2CN1CCCCC1
InChIInChI=1S/C23H23NO3/c25-20-13-12-18-22(26)21(11-7-10-17-8-3-1-4-9-17)27-23(18)19(20)16-24-14-5-2-6-15-24/h1,3-4,7-13,25H,2,5-6,14-16H2
InChIKeyMKMJEDFITPROFM-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.55
Rot. Bonds4

About 2-cinnamylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one

2-cinnamylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one (PubChem CID 4885784) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-cinnamylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one.

Molecular Properties

Compound Name2-cinnamylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
PubChem CID4885784
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name2-cinnamylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
SMILESO=C1C(=CC=Cc2ccccc2)Oc2c1ccc(O)c2CN1CCCCC1
InChIInChI=1S/C23H23NO3/c25-20-13-12-18-22(26)21(11-7-10-17-8-3-1-4-9-17)27-23(18)19(20)16-24-14-5-2-6-15-24/h1,3-4,7-13,25H,2,5-6,14-16H2
InChIKeyMKMJEDFITPROFM-UHFFFAOYSA-N
XLogP4.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-6-hydroxy-2-[(E)-3-phenylprop-2-enylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 2032046
2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
CID 7198119
2-cinnamylidene-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one
CID 7005603
2-(furan-2-ylmethylidene)-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 4890241
7-(azepan-1-ylmethyl)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one
CID 4899614
(2E)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-one
CID 2034533
(2E)-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one
CID 2029252
6-hydroxy-2-[(4-nitrophenyl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 4897073
(2Z)-6-hydroxy-2-[(2-methyl-3H-inden-1-yl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 159758050
(2Z)-6-hydroxy-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 7095052
methyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate
CID 7198000
7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4833690

Frequently Asked Questions

What is the IUPAC name of 2-cinnamylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
The IUPAC name of 2-cinnamylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one (CID 4885784) is 2-cinnamylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one.
What is the SMILES notation for 2-cinnamylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
The canonical SMILES for 2-cinnamylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one is O=C1C(=CC=Cc2ccccc2)Oc2c1ccc(O)c2CN1CCCCC1.
What is the InChIKey of 2-cinnamylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
The InChIKey is MKMJEDFITPROFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c25-20-13-12-18-22(26)21(11-7-10-17-8-3-1-4-9-17)27-23(18)19(20)16-24-14-5-2-6-15-24/h1,3-4,7-13,25H,2,5-6,14-16H2.
What are the key properties of 2-cinnamylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
2-cinnamylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one has a molecular weight of 361.44 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cinnamylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one is sourced from PubChem (CID 4885784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).