(3E)-3-[5-(4-methylcyclohexyl)-2-oxofuran-3-ylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one

C19H22O4 — CID 24869921

IUPAC(3E)-3-[5-(4-methylcyclohexyl)-2-oxofuran-3-ylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one
SMILESCC1CCC(C2=C/C(=C3\OC(=O)C4=C3CCCC4)C(=O)O2)CC1
InChIInChI=1S/C19H22O4/c1-11-6-8-12(9-7-11)16-10-15(19(21)22-16)17-13-4-2-3-5-14(13)18(20)23-17/h10-12H,2-9H2,1H3/b17-15+
InChIKeyKLAVJZMUFOPSLG-BMRADRMJSA-N
MW314.38 g/mol
LogP3.93
Rot. Bonds1

About (3E)-3-[5-(4-methylcyclohexyl)-2-oxofuran-3-ylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one

(3E)-3-[5-(4-methylcyclohexyl)-2-oxofuran-3-ylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one (PubChem CID 24869921) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is (3E)-3-[5-(4-methylcyclohexyl)-2-oxofuran-3-ylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3E)-3-[5-(4-methylcyclohexyl)-2-oxofuran-3-ylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one
PubChem CID24869921
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name(3E)-3-[5-(4-methylcyclohexyl)-2-oxofuran-3-ylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one
SMILESCC1CCC(C2=C/C(=C3\OC(=O)C4=C3CCCC4)C(=O)O2)CC1
InChIInChI=1S/C19H22O4/c1-11-6-8-12(9-7-11)16-10-15(19(21)22-16)17-13-4-2-3-5-14(13)18(20)23-17/h10-12H,2-9H2,1H3/b17-15+
InChIKeyKLAVJZMUFOPSLG-BMRADRMJSA-N
XLogP3.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E)-3-[5-(4-methylcyclohexyl)-2-oxofuran-3-ylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[5-(4-methylcyclohexyl)-2-oxofuran-3-ylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one?
The IUPAC name of (3E)-3-[5-(4-methylcyclohexyl)-2-oxofuran-3-ylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one (CID 24869921) is (3E)-3-[5-(4-methylcyclohexyl)-2-oxofuran-3-ylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one.
What is the SMILES notation for (3E)-3-[5-(4-methylcyclohexyl)-2-oxofuran-3-ylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one?
The canonical SMILES for (3E)-3-[5-(4-methylcyclohexyl)-2-oxofuran-3-ylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one is CC1CCC(C2=C/C(=C3\OC(=O)C4=C3CCCC4)C(=O)O2)CC1.
What is the InChIKey of (3E)-3-[5-(4-methylcyclohexyl)-2-oxofuran-3-ylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one?
The InChIKey is KLAVJZMUFOPSLG-BMRADRMJSA-N. The full InChI is InChI=1S/C19H22O4/c1-11-6-8-12(9-7-11)16-10-15(19(21)22-16)17-13-4-2-3-5-14(13)18(20)23-17/h10-12H,2-9H2,1H3/b17-15+.
What are the key properties of (3E)-3-[5-(4-methylcyclohexyl)-2-oxofuran-3-ylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one?
(3E)-3-[5-(4-methylcyclohexyl)-2-oxofuran-3-ylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one has a molecular weight of 314.38 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[5-(4-methylcyclohexyl)-2-oxofuran-3-ylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 24869921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).