2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(2-methylphenyl)acetamide

C28H26FNO4 — CID 121418205

IUPAC2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(2-methylphenyl)acetamide
SMILESCOc1cc(/C=C2/C(C)=C(CC(=O)Nc3ccccc3C)c3cc(F)ccc32)cc(OC)c1O
InChIInChI=1S/C28H26FNO4/c1-16-7-5-6-8-24(16)30-27(31)15-22-17(2)21(20-10-9-19(29)14-23(20)22)11-18-12-25(33-3)28(32)26(13-18)34-4/h5-14,32H,15H2,1-4H3,(H,30,31)/b21-11-
InChIKeyIJLWGJVTGKAAPH-NHDPSOOVSA-N
MW459.52 g/mol
LogP6.21
Rot. Bonds6

About 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(2-methylphenyl)acetamide

2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(2-methylphenyl)acetamide (PubChem CID 121418205) has the molecular formula C28H26FNO4 and a molecular weight of 459.52 g/mol. Its IUPAC name is 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(2-methylphenyl)acetamide
PubChem CID121418205
Molecular FormulaC28H26FNO4
Molecular Weight459.52 g/mol
Exact Mass459.18
IUPAC Name2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(2-methylphenyl)acetamide
SMILESCOc1cc(/C=C2/C(C)=C(CC(=O)Nc3ccccc3C)c3cc(F)ccc32)cc(OC)c1O
InChIInChI=1S/C28H26FNO4/c1-16-7-5-6-8-24(16)30-27(31)15-22-17(2)21(20-10-9-19(29)14-23(20)22)11-18-12-25(33-3)28(32)26(13-18)34-4/h5-14,32H,15H2,1-4H3,(H,30,31)/b21-11-
InChIKeyIJLWGJVTGKAAPH-NHDPSOOVSA-N
XLogP6.21
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetate
CID 146909263
2-[6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 159473927
[4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 121418245
2-[(3E)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetyl chloride
CID 22457010
2-[(3E)-3-[(3,5-dimethoxy-4-sulfanylphenyl)methylidene]-6-fluoro-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 121417845
2-[(3Z)-6-fluoro-3-[(4-hydroxy-3-methoxy-5-propylphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 121424101
N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]furan-2-carboxamide
CID 148677503
N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-2-(1,3-thiazol-5-yl)acetamide
CID 147971095
2-[(3Z)-6-fluoro-3-[[4-hydroxy-3-methoxy-5-(trifluoromethoxy)phenyl]methylidene]-2-methylinden-1-yl]-N-(1,3-thiazol-5-ylmethyl)acetamide
CID 150960311
N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-1H-pyrazole-4-carboxamide
CID 151762981
N-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide
CID 159320222
[4-[(Z)-[5-fluoro-3-[2-(3-methoxyanilino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate
CID 121423147

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(2-methylphenyl)acetamide (CID 121418205) is 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(2-methylphenyl)acetamide is COc1cc(/C=C2/C(C)=C(CC(=O)Nc3ccccc3C)c3cc(F)ccc32)cc(OC)c1O.
What is the InChIKey of 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(2-methylphenyl)acetamide?
The InChIKey is IJLWGJVTGKAAPH-NHDPSOOVSA-N. The full InChI is InChI=1S/C28H26FNO4/c1-16-7-5-6-8-24(16)30-27(31)15-22-17(2)21(20-10-9-19(29)14-23(20)22)11-18-12-25(33-3)28(32)26(13-18)34-4/h5-14,32H,15H2,1-4H3,(H,30,31)/b21-11-.
What are the key properties of 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(2-methylphenyl)acetamide?
2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 459.52 g/mol, XLogP of 6.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 121418205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).