4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-propylbenzamide

C19H23NO3 — CID 23392352

IUPAC4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-propylbenzamide
SMILESC=C1CC2COC(=O)C2(Cc2ccc(C(=O)NCCC)cc2)C1
InChIInChI=1S/C19H23NO3/c1-3-8-20-17(21)15-6-4-14(5-7-15)11-19-10-13(2)9-16(19)12-23-18(19)22/h4-7,16H,2-3,8-12H2,1H3,(H,20,21)
InChIKeyHEYPCUIKNKWAAE-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.88
Rot. Bonds5

About 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-propylbenzamide

4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-propylbenzamide (PubChem CID 23392352) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-propylbenzamide.

Molecular Properties

Compound Name4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-propylbenzamide
PubChem CID23392352
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-propylbenzamide
SMILESC=C1CC2COC(=O)C2(Cc2ccc(C(=O)NCCC)cc2)C1
InChIInChI=1S/C19H23NO3/c1-3-8-20-17(21)15-6-4-14(5-7-15)11-19-10-13(2)9-16(19)12-23-18(19)22/h4-7,16H,2-3,8-12H2,1H3,(H,20,21)
InChIKeyHEYPCUIKNKWAAE-UHFFFAOYSA-N
XLogP2.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-propylbenzamide?
The IUPAC name of 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-propylbenzamide (CID 23392352) is 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-propylbenzamide.
What is the SMILES notation for 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-propylbenzamide?
The canonical SMILES for 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-propylbenzamide is C=C1CC2COC(=O)C2(Cc2ccc(C(=O)NCCC)cc2)C1.
What is the InChIKey of 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-propylbenzamide?
The InChIKey is HEYPCUIKNKWAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-3-8-20-17(21)15-6-4-14(5-7-15)11-19-10-13(2)9-16(19)12-23-18(19)22/h4-7,16H,2-3,8-12H2,1H3,(H,20,21).
What are the key properties of 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-propylbenzamide?
4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-propylbenzamide has a molecular weight of 313.40 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]-N-propylbenzamide is sourced from PubChem (CID 23392352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).