2-[(2-chloro-6-fluorophenyl)methylidene]-7-[(dimethylamino)methyl]-6-hydroxy-1-benzofuran-3-one

C18H15ClFNO3 — CID 4969799

IUPAC2-[(2-chloro-6-fluorophenyl)methylidene]-7-[(dimethylamino)methyl]-6-hydroxy-1-benzofuran-3-one
SMILESCN(C)Cc1c(O)ccc2c1OC(=Cc1c(F)cccc1Cl)C2=O
InChIInChI=1S/C18H15ClFNO3/c1-21(2)9-12-15(22)7-6-10-17(23)16(24-18(10)12)8-11-13(19)4-3-5-14(11)20/h3-8,22H,9H2,1-2H3
InChIKeyNCMMASTUHGZBRF-UHFFFAOYSA-N
MW347.77 g/mol
LogP3.86
Rot. Bonds3

About 2-[(2-chloro-6-fluorophenyl)methylidene]-7-[(dimethylamino)methyl]-6-hydroxy-1-benzofuran-3-one

2-[(2-chloro-6-fluorophenyl)methylidene]-7-[(dimethylamino)methyl]-6-hydroxy-1-benzofuran-3-one (PubChem CID 4969799) has the molecular formula C18H15ClFNO3 and a molecular weight of 347.77 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylidene]-7-[(dimethylamino)methyl]-6-hydroxy-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylidene]-7-[(dimethylamino)methyl]-6-hydroxy-1-benzofuran-3-one
PubChem CID4969799
Molecular FormulaC18H15ClFNO3
Molecular Weight347.77 g/mol
Exact Mass347.07
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylidene]-7-[(dimethylamino)methyl]-6-hydroxy-1-benzofuran-3-one
SMILESCN(C)Cc1c(O)ccc2c1OC(=Cc1c(F)cccc1Cl)C2=O
InChIInChI=1S/C18H15ClFNO3/c1-21(2)9-12-15(22)7-6-10-17(23)16(24-18(10)12)8-11-13(19)4-3-5-14(11)20/h3-8,22H,9H2,1-2H3
InChIKeyNCMMASTUHGZBRF-UHFFFAOYSA-N
XLogP3.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.77
LogP ≤ 53.86
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'}

Analyze 2-[(2-chloro-6-fluorophenyl)methylidene]-7-[(dimethylamino)methyl]-6-hydroxy-1-benzofuran-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzofuranone deriv. 5
CID 6538899
(Z)-7-((dimethylamino)methyl)-6-hydroxy-2-((E)-3-phenylallylidene)benzofuran-3(2H)-one
CID 1940326
2-(2-chlorophenyl)-5,7-dihydroxy-8-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)chromen-4-one
CID 9951997
3-(4-chlorophenyl)-8-((dimethylamino)methyl)-7-hydroxy-4H-chromen-4-one
CID 5345014
3-(4-chlorophenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
CID 5345031
8-[(dimethylamino)methyl]-6-ethyl-3-(2-fluorophenoxy)-7-hydroxy-2-methyl-4H-chromen-4-one
CID 979757
(Z)-2-(4-ethylbenzylidene)-6-hydroxy-7-((4-methylpiperazin-1-yl)methyl)benzofuran-3(2H)-one
CID 1848230
(2Z)-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one
CID 1960092
3-(2-Chlorophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5307451
3-(2-Chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322439
8-Dimethylaminomethyl-7-hydroxy-3-phenyl-2-trifluoromethyl-chromen-4-one
CID 5438373
3-(2-Chlorophenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-4-one
CID 5450733

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylidene]-7-[(dimethylamino)methyl]-6-hydroxy-1-benzofuran-3-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylidene]-7-[(dimethylamino)methyl]-6-hydroxy-1-benzofuran-3-one (CID 4969799) is 2-[(2-chloro-6-fluorophenyl)methylidene]-7-[(dimethylamino)methyl]-6-hydroxy-1-benzofuran-3-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylidene]-7-[(dimethylamino)methyl]-6-hydroxy-1-benzofuran-3-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylidene]-7-[(dimethylamino)methyl]-6-hydroxy-1-benzofuran-3-one is CN(C)Cc1c(O)ccc2c1OC(=Cc1c(F)cccc1Cl)C2=O.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylidene]-7-[(dimethylamino)methyl]-6-hydroxy-1-benzofuran-3-one?
The InChIKey is NCMMASTUHGZBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO3/c1-21(2)9-12-15(22)7-6-10-17(23)16(24-18(10)12)8-11-13(19)4-3-5-14(11)20/h3-8,22H,9H2,1-2H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylidene]-7-[(dimethylamino)methyl]-6-hydroxy-1-benzofuran-3-one?
2-[(2-chloro-6-fluorophenyl)methylidene]-7-[(dimethylamino)methyl]-6-hydroxy-1-benzofuran-3-one has a molecular weight of 347.77 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylidene]-7-[(dimethylamino)methyl]-6-hydroxy-1-benzofuran-3-one is sourced from PubChem (CID 4969799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).