methyl 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetate

C22H21FO5 — CID 146909263

IUPACmethyl 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetate
SMILESCOC(=O)CC1=C(C)/C(=C/c2cc(OC)c(O)c(OC)c2)c2ccc(F)cc21
InChIInChI=1S/C22H21FO5/c1-12-16(7-13-8-19(26-2)22(25)20(9-13)27-3)15-6-5-14(23)10-18(15)17(12)11-21(24)28-4/h5-10,25H,11H2,1-4H3/b16-7-
InChIKeyAAZHRFJFVKPYSC-APSNUPSMSA-N
MW384.40 g/mol
LogP4.44
Rot. Bonds5

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

methyl 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetate (PubChem CID 146909263) has the molecular formula C22H21FO5 and a molecular weight of 384.40 g/mol. Its IUPAC name is methyl 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetate
PubChem CID146909263
Molecular FormulaC22H21FO5
Molecular Weight384.40 g/mol
Exact Mass384.14
IUPAC Namemethyl 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetate
SMILESCOC(=O)CC1=C(C)/C(=C/c2cc(OC)c(O)c(OC)c2)c2ccc(F)cc21
InChIInChI=1S/C22H21FO5/c1-12-16(7-13-8-19(26-2)22(25)20(9-13)27-3)15-6-5-14(23)10-18(15)17(12)11-21(24)28-4/h5-10,25H,11H2,1-4H3/b16-7-
InChIKeyAAZHRFJFVKPYSC-APSNUPSMSA-N
XLogP4.44
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(2-methylphenyl)acetamide
CID 121418205
2-[(3E)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetyl chloride
CID 22457010
2-[6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(1H-pyrrol-2-ylmethyl)acetamide
CID 140722051
2-[6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 159473927
N-[[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]methyl]-1H-pyrazole-4-carboxamide
CID 151762981
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
methyl 2-[(3Z)-5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetate;N-methylmethanamine
CID 142432111
4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,2-oxazol-4-yl)butan-2-one
CID 163534227
2-[6-fluoro-3-[(4-methoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid
CID 54372171
4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one
CID 159320221

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetate?
The IUPAC name of methyl 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetate (CID 146909263) is methyl 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetate.
What is the SMILES notation for methyl 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetate?
The canonical SMILES for methyl 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetate is COC(=O)CC1=C(C)/C(=C/c2cc(OC)c(O)c(OC)c2)c2ccc(F)cc21.
What is the InChIKey of methyl 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetate?
The InChIKey is AAZHRFJFVKPYSC-APSNUPSMSA-N. The full InChI is InChI=1S/C22H21FO5/c1-12-16(7-13-8-19(26-2)22(25)20(9-13)27-3)15-6-5-14(23)10-18(15)17(12)11-21(24)28-4/h5-10,25H,11H2,1-4H3/b16-7-.
What are the key properties of methyl 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetate?
methyl 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetate has a molecular weight of 384.40 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetate is sourced from PubChem (CID 146909263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).