[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate

C20H16O5 — CID 941262

IUPAC[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate
SMILESCOc1cccc(/C=C2/Oc3cc(OC(=O)C4CC4)ccc3C2=O)c1
InChIInChI=1S/C20H16O5/c1-23-14-4-2-3-12(9-14)10-18-19(21)16-8-7-15(11-17(16)25-18)24-20(22)13-5-6-13/h2-4,7-11,13H,5-6H2,1H3/b18-10+
InChIKeyKAJBBSYNJBADOW-VCHYOVAHSA-N
MW336.34 g/mol
LogP3.63
Rot. Bonds4

About [(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate

[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate (PubChem CID 941262) has the molecular formula C20H16O5 and a molecular weight of 336.34 g/mol. Its IUPAC name is [(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate
PubChem CID941262
Molecular FormulaC20H16O5
Molecular Weight336.34 g/mol
Exact Mass336.10
IUPAC Name[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate
SMILESCOc1cccc(/C=C2/Oc3cc(OC(=O)C4CC4)ccc3C2=O)c1
InChIInChI=1S/C20H16O5/c1-23-14-4-2-3-12(9-14)10-18-19(21)16-8-7-15(11-17(16)25-18)24-20(22)13-5-6-13/h2-4,7-11,13H,5-6H2,1H3/b18-10+
InChIKeyKAJBBSYNJBADOW-VCHYOVAHSA-N
XLogP3.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 3761439
[(2E)-2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 2031575
[(2Z)-2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 940852
[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate
CID 5212603
[(2Z)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-6-yl] cyclopropanecarboxylate
CID 19260974
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate
CID 18835936
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-chlorobenzoate
CID 18835906
2-[[(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 6236165
ethyl 1-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]piperidine-4-carboxylate
CID 4975293
[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] methanesulfonate
CID 4601532
[(2Z)-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-methoxybenzoate
CID 19260816
(2Z)-2-benzylidene-6-methoxy-1-benzofuran-3-one
CID 642380

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate?
The IUPAC name of [(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate (CID 941262) is [(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate.
What is the SMILES notation for [(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate?
The canonical SMILES for [(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate is COc1cccc(/C=C2/Oc3cc(OC(=O)C4CC4)ccc3C2=O)c1.
What is the InChIKey of [(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate?
The InChIKey is KAJBBSYNJBADOW-VCHYOVAHSA-N. The full InChI is InChI=1S/C20H16O5/c1-23-14-4-2-3-12(9-14)10-18-19(21)16-8-7-15(11-17(16)25-18)24-20(22)13-5-6-13/h2-4,7-11,13H,5-6H2,1H3/b18-10+.
What are the key properties of [(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate?
[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate has a molecular weight of 336.34 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] cyclopropanecarboxylate is sourced from PubChem (CID 941262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).