[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate

C22H16O5 — CID 2005906

IUPAC[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(C)o2)C3=O)cc1
InChIInChI=1S/C22H16O5/c1-13-3-6-15(7-4-13)22(24)26-17-9-10-18-19(11-17)27-20(21(18)23)12-16-8-5-14(2)25-16/h3-12H,1-2H3/b20-12-
InChIKeyFKLHUHBGPCLVTH-NDENLUEZSA-N
MW360.37 g/mol
LogP4.73
Rot. Bonds3

About [(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate

[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate (PubChem CID 2005906) has the molecular formula C22H16O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is [(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
PubChem CID2005906
Molecular FormulaC22H16O5
Molecular Weight360.37 g/mol
Exact Mass360.10
IUPAC Name[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(C)o2)C3=O)cc1
InChIInChI=1S/C22H16O5/c1-13-3-6-15(7-4-13)22(24)26-17-9-10-18-19(11-17)27-20(21(18)23)12-16-8-5-14(2)25-16/h3-12H,1-2H3/b20-12-
InChIKeyFKLHUHBGPCLVTH-NDENLUEZSA-N
XLogP4.73
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze [(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2E)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] furan-2-carboxylate
CID 940608
[2-[(4-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 5264247
[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 3277650
[(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
[(2E)-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 2025162
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 19260857
[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 2015031
[(2Z)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-nitrobenzoate
CID 19260877
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 95018306
2-[[2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 4839627
[2-[(2-chloro-6-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 5210066

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate?
The IUPAC name of [(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate (CID 2005906) is [(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate.
What is the SMILES notation for [(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate?
The canonical SMILES for [(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(C)o2)C3=O)cc1.
What is the InChIKey of [(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate?
The InChIKey is FKLHUHBGPCLVTH-NDENLUEZSA-N. The full InChI is InChI=1S/C22H16O5/c1-13-3-6-15(7-4-13)22(24)26-17-9-10-18-19(11-17)27-20(21(18)23)12-16-8-5-14(2)25-16/h3-12H,1-2H3/b20-12-.
What are the key properties of [(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate?
[(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate has a molecular weight of 360.37 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate is sourced from PubChem (CID 2005906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).