2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-1,2-dihydroinden-1-yl]-N-(furan-2-ylmethyl)acetamide

C26H26FNO5 — CID 147019481

IUPAC2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-1,2-dihydroinden-1-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCOc1cc(/C=C2\c3ccc(F)cc3C(CC(=O)NCc3ccco3)C2C)cc(OC)c1O
InChIInChI=1S/C26H26FNO5/c1-15-20(9-16-10-23(31-2)26(30)24(11-16)32-3)19-7-6-17(27)12-22(19)21(15)13-25(29)28-14-18-5-4-8-33-18/h4-12,15,21,30H,13-14H2,1-3H3,(H,28,29)/b20-9-
InChIKeyAVKQQSOOJIPVNU-UKWGHVSLSA-N
MW451.49 g/mol
LogP5.12
Rot. Bonds7

About 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-1,2-dihydroinden-1-yl]-N-(furan-2-ylmethyl)acetamide

2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-1,2-dihydroinden-1-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 147019481) has the molecular formula C26H26FNO5 and a molecular weight of 451.49 g/mol. Its IUPAC name is 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-1,2-dihydroinden-1-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-1,2-dihydroinden-1-yl]-N-(furan-2-ylmethyl)acetamide
PubChem CID147019481
Molecular FormulaC26H26FNO5
Molecular Weight451.49 g/mol
Exact Mass451.18
IUPAC Name2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-1,2-dihydroinden-1-yl]-N-(furan-2-ylmethyl)acetamide
SMILESCOc1cc(/C=C2\c3ccc(F)cc3C(CC(=O)NCc3ccco3)C2C)cc(OC)c1O
InChIInChI=1S/C26H26FNO5/c1-15-20(9-16-10-23(31-2)26(30)24(11-16)32-3)19-7-6-17(27)12-22(19)21(15)13-25(29)28-14-18-5-4-8-33-18/h4-12,15,21,30H,13-14H2,1-3H3,(H,28,29)/b20-9-
InChIKeyAVKQQSOOJIPVNU-UKWGHVSLSA-N
XLogP5.12
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-1,2-dihydroinden-1-yl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-1,2-dihydroinden-1-yl]-N-(furan-2-ylmethyl)acetamide (CID 147019481) is 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-1,2-dihydroinden-1-yl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-1,2-dihydroinden-1-yl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-1,2-dihydroinden-1-yl]-N-(furan-2-ylmethyl)acetamide is COc1cc(/C=C2\c3ccc(F)cc3C(CC(=O)NCc3ccco3)C2C)cc(OC)c1O.
What is the InChIKey of 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-1,2-dihydroinden-1-yl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is AVKQQSOOJIPVNU-UKWGHVSLSA-N. The full InChI is InChI=1S/C26H26FNO5/c1-15-20(9-16-10-23(31-2)26(30)24(11-16)32-3)19-7-6-17(27)12-22(19)21(15)13-25(29)28-14-18-5-4-8-33-18/h4-12,15,21,30H,13-14H2,1-3H3,(H,28,29)/b20-9-.
What are the key properties of 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-1,2-dihydroinden-1-yl]-N-(furan-2-ylmethyl)acetamide?
2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-1,2-dihydroinden-1-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 451.49 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methyl-1,2-dihydroinden-1-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 147019481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).