2-(3-fluoro-4-hydroxyphenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide

C23H22FNO4 — CID 23392262

IUPAC2-(3-fluoro-4-hydroxyphenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide
SMILESC=C1CC2COC(=O)C2(Cc2ccc(NC(=O)Cc3ccc(O)c(F)c3)cc2)C1
InChIInChI=1S/C23H22FNO4/c1-14-8-17-13-29-22(28)23(17,11-14)12-15-2-5-18(6-3-15)25-21(27)10-16-4-7-20(26)19(24)9-16/h2-7,9,17,26H,1,8,10-13H2,(H,25,27)
InChIKeyWGLMXHULQRLENK-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.76
Rot. Bonds5

About 2-(3-fluoro-4-hydroxyphenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide

2-(3-fluoro-4-hydroxyphenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide (PubChem CID 23392262) has the molecular formula C23H22FNO4 and a molecular weight of 395.43 g/mol. Its IUPAC name is 2-(3-fluoro-4-hydroxyphenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(3-fluoro-4-hydroxyphenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide
PubChem CID23392262
Molecular FormulaC23H22FNO4
Molecular Weight395.43 g/mol
Exact Mass395.15
IUPAC Name2-(3-fluoro-4-hydroxyphenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide
SMILESC=C1CC2COC(=O)C2(Cc2ccc(NC(=O)Cc3ccc(O)c(F)c3)cc2)C1
InChIInChI=1S/C23H22FNO4/c1-14-8-17-13-29-22(28)23(17,11-14)12-15-2-5-18(6-3-15)25-21(27)10-16-4-7-20(26)19(24)9-16/h2-7,9,17,26H,1,8,10-13H2,(H,25,27)
InChIKeyWGLMXHULQRLENK-UHFFFAOYSA-N
XLogP3.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(3-fluoro-4-hydroxyphenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide?
The IUPAC name of 2-(3-fluoro-4-hydroxyphenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide (CID 23392262) is 2-(3-fluoro-4-hydroxyphenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide.
What is the SMILES notation for 2-(3-fluoro-4-hydroxyphenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide?
The canonical SMILES for 2-(3-fluoro-4-hydroxyphenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide is C=C1CC2COC(=O)C2(Cc2ccc(NC(=O)Cc3ccc(O)c(F)c3)cc2)C1.
What is the InChIKey of 2-(3-fluoro-4-hydroxyphenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide?
The InChIKey is WGLMXHULQRLENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO4/c1-14-8-17-13-29-22(28)23(17,11-14)12-15-2-5-18(6-3-15)25-21(27)10-16-4-7-20(26)19(24)9-16/h2-7,9,17,26H,1,8,10-13H2,(H,25,27).
What are the key properties of 2-(3-fluoro-4-hydroxyphenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide?
2-(3-fluoro-4-hydroxyphenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide has a molecular weight of 395.43 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-hydroxyphenyl)-N-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 23392262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).