7-[(dimethylamino)methyl]-6-hydroxy-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one

C21H21NO4 — CID 4859812

IUPAC7-[(dimethylamino)methyl]-6-hydroxy-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one
SMILESCOc1ccccc1C=CC=C1Oc2c(ccc(O)c2CN(C)C)C1=O
InChIInChI=1S/C21H21NO4/c1-22(2)13-16-17(23)12-11-15-20(24)19(26-21(15)16)10-6-8-14-7-4-5-9-18(14)25-3/h4-12,23H,13H2,1-3H3
InChIKeyRPRLTBCTIQEUEM-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.63
Rot. Bonds5

About 7-[(dimethylamino)methyl]-6-hydroxy-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one

7-[(dimethylamino)methyl]-6-hydroxy-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one (PubChem CID 4859812) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 7-[(dimethylamino)methyl]-6-hydroxy-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name7-[(dimethylamino)methyl]-6-hydroxy-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one
PubChem CID4859812
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name7-[(dimethylamino)methyl]-6-hydroxy-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one
SMILESCOc1ccccc1C=CC=C1Oc2c(ccc(O)c2CN(C)C)C1=O
InChIInChI=1S/C21H21NO4/c1-22(2)13-16-17(23)12-11-15-20(24)19(26-21(15)16)10-6-8-14-7-4-5-9-18(14)25-3/h4-12,23H,13H2,1-3H3
InChIKeyRPRLTBCTIQEUEM-UHFFFAOYSA-N
XLogP3.63
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one
CID 2029252
(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate
CID 29005620
2-[[(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
CID 6220488
6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one
CID 7197834
ethyl (2S)-2-[[(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]-2-phenylacetate
CID 2026437
(2Z)-6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-1-benzofuran-3-one
CID 7243270
tert-butyl 2-[[2-[3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 5203073
ethyl (2R)-2-[[(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 25427036
7-[[butyl(methyl)amino]methyl]-6-hydroxy-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4834617
(2E)-7-[(dimethylamino)methyl]-2-[(4-ethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 2030562
(2Z)-7-[(dimethylamino)methyl]-2-[(4-ethylphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 2030564
(2Z)-7-[(dimethylamino)methyl]-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 7197735

Frequently Asked Questions

What is the IUPAC name of 7-[(dimethylamino)methyl]-6-hydroxy-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one?
The IUPAC name of 7-[(dimethylamino)methyl]-6-hydroxy-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one (CID 4859812) is 7-[(dimethylamino)methyl]-6-hydroxy-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one.
What is the SMILES notation for 7-[(dimethylamino)methyl]-6-hydroxy-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one?
The canonical SMILES for 7-[(dimethylamino)methyl]-6-hydroxy-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one is COc1ccccc1C=CC=C1Oc2c(ccc(O)c2CN(C)C)C1=O.
What is the InChIKey of 7-[(dimethylamino)methyl]-6-hydroxy-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one?
The InChIKey is RPRLTBCTIQEUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-22(2)13-16-17(23)12-11-15-20(24)19(26-21(15)16)10-6-8-14-7-4-5-9-18(14)25-3/h4-12,23H,13H2,1-3H3.
What are the key properties of 7-[(dimethylamino)methyl]-6-hydroxy-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one?
7-[(dimethylamino)methyl]-6-hydroxy-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one has a molecular weight of 351.40 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(dimethylamino)methyl]-6-hydroxy-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one is sourced from PubChem (CID 4859812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).