2-[[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide

C16H14N2O4 — CID 99928458

IUPAC2-[[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
SMILESCn1cccc1/C=C1/Oc2cc(OCC(N)=O)ccc2C1=O
InChIInChI=1S/C16H14N2O4/c1-18-6-2-3-10(18)7-14-16(20)12-5-4-11(8-13(12)22-14)21-9-15(17)19/h2-8H,9H2,1H3,(H2,17,19)/b14-7+
InChIKeyBLTYNHPGGVFSFK-VGOFMYFVSA-N
MW298.30 g/mol
LogP1.51
Rot. Bonds4

About 2-[[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide

2-[[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide (PubChem CID 99928458) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-[[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide.

Molecular Properties

Compound Name2-[[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
PubChem CID99928458
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name2-[[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
SMILESCn1cccc1/C=C1/Oc2cc(OCC(N)=O)ccc2C1=O
InChIInChI=1S/C16H14N2O4/c1-18-6-2-3-10(18)7-14-16(20)12-5-4-11(8-13(12)22-14)21-9-15(17)19/h2-8H,9H2,1H3,(H2,17,19)/b14-7+
InChIKeyBLTYNHPGGVFSFK-VGOFMYFVSA-N
XLogP1.51
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetamide
CID 5266418
2-[[(2Z)-2-[(3-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
CID 6532601
2-[[(2Z)-2-[(1-ethylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
CID 35494253
2-[[3-oxo-2-[(2,3,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]acetamide
CID 162857760
2-[[(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
CID 6220488
ethyl 2-[[(2Z)-3-oxo-2-(thiophen-2-ylmethylidene)-1-benzofuran-6-yl]oxy]acetate
CID 6316307
2-[(2-methylphenyl)methylidene]-6-(2-oxopropoxy)-1-benzofuran-3-one
CID 4973228
ethyl 2-[[2-[(2-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 943301
2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid
CID 4837017
ethyl 2-[[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 6316305
tert-butyl 2-[(2-benzylidene-3-oxo-1-benzofuran-6-yl)oxy]acetate
CID 5265366
2-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetohydrazide
CID 7597740

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide?
The IUPAC name of 2-[[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide (CID 99928458) is 2-[[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide.
What is the SMILES notation for 2-[[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide?
The canonical SMILES for 2-[[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide is Cn1cccc1/C=C1/Oc2cc(OCC(N)=O)ccc2C1=O.
What is the InChIKey of 2-[[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide?
The InChIKey is BLTYNHPGGVFSFK-VGOFMYFVSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-18-6-2-3-10(18)7-14-16(20)12-5-4-11(8-13(12)22-14)21-9-15(17)19/h2-8H,9H2,1H3,(H2,17,19)/b14-7+.
What are the key properties of 2-[[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide?
2-[[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide has a molecular weight of 298.30 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E)-2-[(1-methylpyrrol-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide is sourced from PubChem (CID 99928458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).