(2Z)-2-[[4-[2-(dimethylamino)ethoxy]phenyl]methylidene]-6-methoxy-1-benzofuran-3-one

C20H21NO4 — CID 118734220

IUPAC(2Z)-2-[[4-[2-(dimethylamino)ethoxy]phenyl]methylidene]-6-methoxy-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)O/C(=C\c1ccc(OCCN(C)C)cc1)C2=O
InChIInChI=1S/C20H21NO4/c1-21(2)10-11-24-15-6-4-14(5-7-15)12-19-20(22)17-9-8-16(23-3)13-18(17)25-19/h4-9,12-13H,10-11H2,1-3H3/b19-12-
InChIKeyYYJRSQYLLCSWEQ-UNOMPAQXSA-N
MW339.39 g/mol
LogP3.25
Rot. Bonds6

About (2Z)-2-[[4-[2-(dimethylamino)ethoxy]phenyl]methylidene]-6-methoxy-1-benzofuran-3-one

(2Z)-2-[[4-[2-(dimethylamino)ethoxy]phenyl]methylidene]-6-methoxy-1-benzofuran-3-one (PubChem CID 118734220) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (2Z)-2-[[4-[2-(dimethylamino)ethoxy]phenyl]methylidene]-6-methoxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[[4-[2-(dimethylamino)ethoxy]phenyl]methylidene]-6-methoxy-1-benzofuran-3-one
PubChem CID118734220
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(2Z)-2-[[4-[2-(dimethylamino)ethoxy]phenyl]methylidene]-6-methoxy-1-benzofuran-3-one
SMILESCOc1ccc2c(c1)O/C(=C\c1ccc(OCCN(C)C)cc1)C2=O
InChIInChI=1S/C20H21NO4/c1-21(2)10-11-24-15-6-4-14(5-7-15)12-19-20(22)17-9-8-16(23-3)13-18(17)25-19/h4-9,12-13H,10-11H2,1-3H3/b19-12-
InChIKeyYYJRSQYLLCSWEQ-UNOMPAQXSA-N
XLogP3.25
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 578349
(2Z)-2-benzylidene-6-methoxy-1-benzofuran-3-one
CID 642380
2-[(3,5-dimethoxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 85064486
(2Z)-2-[(4-methoxyphenyl)methylidene]-6-(2-piperidin-1-ylethoxy)-1-benzofuran-3-one;hydrochloride
CID 118723572
(2Z)-2-[(4-methoxyphenyl)methylidene]-6-(3-pyrrolidin-1-ylpropoxy)-1-benzofuran-3-one;hydrochloride
CID 118723603
(2Z)-2-[(4-ethylphenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6532638
6-(difluoromethoxy)-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 171340855
(2R)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 7003430
2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetohydrazide
CID 7597740
(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 19261170
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate
CID 908051
[2-methoxy-4-[(E)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] N,N-dimethylcarbamate
CID 98384918

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-[2-(dimethylamino)ethoxy]phenyl]methylidene]-6-methoxy-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[[4-[2-(dimethylamino)ethoxy]phenyl]methylidene]-6-methoxy-1-benzofuran-3-one (CID 118734220) is (2Z)-2-[[4-[2-(dimethylamino)ethoxy]phenyl]methylidene]-6-methoxy-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[[4-[2-(dimethylamino)ethoxy]phenyl]methylidene]-6-methoxy-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[[4-[2-(dimethylamino)ethoxy]phenyl]methylidene]-6-methoxy-1-benzofuran-3-one is COc1ccc2c(c1)O/C(=C\c1ccc(OCCN(C)C)cc1)C2=O.
What is the InChIKey of (2Z)-2-[[4-[2-(dimethylamino)ethoxy]phenyl]methylidene]-6-methoxy-1-benzofuran-3-one?
The InChIKey is YYJRSQYLLCSWEQ-UNOMPAQXSA-N. The full InChI is InChI=1S/C20H21NO4/c1-21(2)10-11-24-15-6-4-14(5-7-15)12-19-20(22)17-9-8-16(23-3)13-18(17)25-19/h4-9,12-13H,10-11H2,1-3H3/b19-12-.
What are the key properties of (2Z)-2-[[4-[2-(dimethylamino)ethoxy]phenyl]methylidene]-6-methoxy-1-benzofuran-3-one?
(2Z)-2-[[4-[2-(dimethylamino)ethoxy]phenyl]methylidene]-6-methoxy-1-benzofuran-3-one has a molecular weight of 339.39 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4-[2-(dimethylamino)ethoxy]phenyl]methylidene]-6-methoxy-1-benzofuran-3-one is sourced from PubChem (CID 118734220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).