(2Z)-2-[(2-chlorophenyl)methylidene]-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one

C21H20ClNO4 — CID 6538899

IUPAC(2Z)-2-[(2-chlorophenyl)methylidene]-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one
SMILESCN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccccc2Cl)C3=O)CC1
InChIInChI=1S/C21H20ClNO4/c1-23-8-6-12(7-9-23)18-15(24)11-16(25)19-20(26)17(27-21(18)19)10-13-4-2-3-5-14(13)22/h2-5,10-12,24-25H,6-9H2,1H3/b17-10-
InChIKeyBXCQAEHFWJFGAT-YVLHZVERSA-N
MW385.85 g/mol
LogP4.18
Rot. Bonds2

About (2Z)-2-[(2-chlorophenyl)methylidene]-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one

(2Z)-2-[(2-chlorophenyl)methylidene]-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one (PubChem CID 6538899) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is (2Z)-2-[(2-chlorophenyl)methylidene]-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(2-chlorophenyl)methylidene]-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one
PubChem CID6538899
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name(2Z)-2-[(2-chlorophenyl)methylidene]-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one
SMILESCN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccccc2Cl)C3=O)CC1
InChIInChI=1S/C21H20ClNO4/c1-23-8-6-12(7-9-23)18-15(24)11-16(25)19-20(26)17(27-21(18)19)10-13-4-2-3-5-14(13)22/h2-5,10-12,24-25H,6-9H2,1H3/b17-10-
InChIKeyBXCQAEHFWJFGAT-YVLHZVERSA-N
XLogP4.18
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 6538898
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]-2,3-dihydrochromen-4-one
CID 60025609
2-(2-Chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one
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Benzofuranone deriv. 7
CID 6538901

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2-chlorophenyl)methylidene]-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(2-chlorophenyl)methylidene]-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one (CID 6538899) is (2Z)-2-[(2-chlorophenyl)methylidene]-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(2-chlorophenyl)methylidene]-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(2-chlorophenyl)methylidene]-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one is CN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccccc2Cl)C3=O)CC1.
What is the InChIKey of (2Z)-2-[(2-chlorophenyl)methylidene]-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one?
The InChIKey is BXCQAEHFWJFGAT-YVLHZVERSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-23-8-6-12(7-9-23)18-15(24)11-16(25)19-20(26)17(27-21(18)19)10-13-4-2-3-5-14(13)22/h2-5,10-12,24-25H,6-9H2,1H3/b17-10-.
What are the key properties of (2Z)-2-[(2-chlorophenyl)methylidene]-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one?
(2Z)-2-[(2-chlorophenyl)methylidene]-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one has a molecular weight of 385.85 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-chlorophenyl)methylidene]-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one is sourced from PubChem (CID 6538899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).