[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate

C19H12O6 — CID 940608

IUPAC[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate
SMILESCc1ccc(/C=C2/Oc3cc(OC(=O)c4ccco4)ccc3C2=O)o1
InChIInChI=1S/C19H12O6/c1-11-4-5-12(23-11)10-17-18(20)14-7-6-13(9-16(14)25-17)24-19(21)15-3-2-8-22-15/h2-10H,1H3/b17-10+
InChIKeyULBHOVHZONDPNR-LICLKQGHSA-N
MW336.30 g/mol
LogP4.02
Rot. Bonds3

About [(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate

[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate (PubChem CID 940608) has the molecular formula C19H12O6 and a molecular weight of 336.30 g/mol. Its IUPAC name is [(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate
PubChem CID940608
Molecular FormulaC19H12O6
Molecular Weight336.30 g/mol
Exact Mass336.06
IUPAC Name[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate
SMILESCc1ccc(/C=C2/Oc3cc(OC(=O)c4ccco4)ccc3C2=O)o1
InChIInChI=1S/C19H12O6/c1-11-4-5-12(23-11)10-17-18(20)14-7-6-13(9-16(14)25-17)24-19(21)15-3-2-8-22-15/h2-10H,1H3/b17-10+
InChIKeyULBHOVHZONDPNR-LICLKQGHSA-N
XLogP4.02
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 2005906
[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate
CID 2033470
[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 2001555
[(2Z)-2-[(2,3-dichlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate
CID 19260801
2-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 4839627
3-[[6-(furan-2-carbonyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]-N-hydroxybenzeneamine oxide
CID 163125914
[2-(furan-2-ylmethylidene)-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 4243412
methyl 2-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 3978944
methyl (2S)-2-[[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 945819
[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 6532537
[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 4861096
prop-2-enyl 2-[[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 2023990

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate?
The IUPAC name of [(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate (CID 940608) is [(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate.
What is the SMILES notation for [(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate?
The canonical SMILES for [(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate is Cc1ccc(/C=C2/Oc3cc(OC(=O)c4ccco4)ccc3C2=O)o1.
What is the InChIKey of [(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate?
The InChIKey is ULBHOVHZONDPNR-LICLKQGHSA-N. The full InChI is InChI=1S/C19H12O6/c1-11-4-5-12(23-11)10-17-18(20)14-7-6-13(9-16(14)25-17)24-19(21)15-3-2-8-22-15/h2-10H,1H3/b17-10+.
What are the key properties of [(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate?
[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate has a molecular weight of 336.30 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate is sourced from PubChem (CID 940608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).