(1E)-1-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3-propanoyl-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one

C20H19NO5 — CID 139496833

IUPAC(1E)-1-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3-propanoyl-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one
SMILESCCC(=O)N1C(=O)/C(=C/OC2C=C(C)C(=O)O2)C2c3ccccc3CC21
InChIInChI=1S/C20H19NO5/c1-3-16(22)21-15-9-12-6-4-5-7-13(12)18(15)14(19(21)23)10-25-17-8-11(2)20(24)26-17/h4-8,10,15,17-18H,3,9H2,1-2H3/b14-10+
InChIKeySNGXEEUGEXVWPW-GXDHUFHOSA-N
MW353.37 g/mol
LogP2.20
Rot. Bonds3

About (1E)-1-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3-propanoyl-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one

(1E)-1-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3-propanoyl-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one (PubChem CID 139496833) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is (1E)-1-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3-propanoyl-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one.

Molecular Properties

Compound Name(1E)-1-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3-propanoyl-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one
PubChem CID139496833
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name(1E)-1-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3-propanoyl-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one
SMILESCCC(=O)N1C(=O)/C(=C/OC2C=C(C)C(=O)O2)C2c3ccccc3CC21
InChIInChI=1S/C20H19NO5/c1-3-16(22)21-15-9-12-6-4-5-7-13(12)18(15)14(19(21)23)10-25-17-8-11(2)20(24)26-17/h4-8,10,15,17-18H,3,9H2,1-2H3/b14-10+
InChIKeySNGXEEUGEXVWPW-GXDHUFHOSA-N
XLogP2.20
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3-propanoyl-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one?
The IUPAC name of (1E)-1-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3-propanoyl-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one (CID 139496833) is (1E)-1-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3-propanoyl-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one.
What is the SMILES notation for (1E)-1-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3-propanoyl-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one?
The canonical SMILES for (1E)-1-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3-propanoyl-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one is CCC(=O)N1C(=O)/C(=C/OC2C=C(C)C(=O)O2)C2c3ccccc3CC21.
What is the InChIKey of (1E)-1-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3-propanoyl-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one?
The InChIKey is SNGXEEUGEXVWPW-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H19NO5/c1-3-16(22)21-15-9-12-6-4-5-7-13(12)18(15)14(19(21)23)10-25-17-8-11(2)20(24)26-17/h4-8,10,15,17-18H,3,9H2,1-2H3/b14-10+.
What are the key properties of (1E)-1-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3-propanoyl-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one?
(1E)-1-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3-propanoyl-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one has a molecular weight of 353.37 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-3-propanoyl-4,8b-dihydro-3aH-indeno[2,1-b]pyrrol-2-one is sourced from PubChem (CID 139496833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).