[4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate

C30H28FNO5 — CID 121418245

IUPAC[4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(/C=C2/C(C)=C(CC(=O)Nc3cccc(C)c3)c3cc(F)ccc32)cc(OC)c1OC(C)=O
InChIInChI=1S/C30H28FNO5/c1-17-7-6-8-22(11-17)32-29(34)16-25-18(2)24(23-10-9-21(31)15-26(23)25)12-20-13-27(35-4)30(37-19(3)33)28(14-20)36-5/h6-15H,16H2,1-5H3,(H,32,34)/b24-12-
InChIKeyVZQYYMURARWCEO-MSXFZWOLSA-N
MW501.55 g/mol
LogP6.43
Rot. Bonds7

About [4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate

[4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate (PubChem CID 121418245) has the molecular formula C30H28FNO5 and a molecular weight of 501.55 g/mol. Its IUPAC name is [4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate
PubChem CID121418245
Molecular FormulaC30H28FNO5
Molecular Weight501.55 g/mol
Exact Mass501.20
IUPAC Name[4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate
SMILESCOc1cc(/C=C2/C(C)=C(CC(=O)Nc3cccc(C)c3)c3cc(F)ccc32)cc(OC)c1OC(C)=O
InChIInChI=1S/C30H28FNO5/c1-17-7-6-8-22(11-17)32-29(34)16-25-18(2)24(23-10-9-21(31)15-26(23)25)12-20-13-27(35-4)30(37-19(3)33)28(14-20)36-5/h6-15H,16H2,1-5H3,(H,32,34)/b24-12-
InChIKeyVZQYYMURARWCEO-MSXFZWOLSA-N
XLogP6.43
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-6-methoxy-2-methylinden-1-yl]-N-(3-methylphenyl)acetamide
CID 121418254
[4-[(Z)-[5-fluoro-3-[2-(3-methoxyanilino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate
CID 121423147
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
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-(1H-pyrrol-2-ylmethyl)acetamide
CID 140722051
[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl] methyl hydrogen phosphate
CID 175054234
[4-[(Z)-[5-fluoro-2-methyl-3-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] (4-nitrophenyl) carbonate
CID 121423145
N-benzyl-2-[(3Z)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]ethanamine
CID 66570844
2-[(3Z)-6-fluoro-3-[(4-hydroxy-3-methoxy-5-propylphenyl)methylidene]-2-methylinden-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 121424101
2-(2-methoxy-5-methylphenyl)-N-(3-methylphenyl)acetamide
CID 9039136
[4-[(Z)-[5-fluoro-2-methyl-3-[2-oxo-2-(1,3-thiazol-2-ylmethylamino)ethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid
CID 151835217

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate?
The IUPAC name of [4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate (CID 121418245) is [4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate.
What is the SMILES notation for [4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate?
The canonical SMILES for [4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate is COc1cc(/C=C2/C(C)=C(CC(=O)Nc3cccc(C)c3)c3cc(F)ccc32)cc(OC)c1OC(C)=O.
What is the InChIKey of [4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate?
The InChIKey is VZQYYMURARWCEO-MSXFZWOLSA-N. The full InChI is InChI=1S/C30H28FNO5/c1-17-7-6-8-22(11-17)32-29(34)16-25-18(2)24(23-10-9-21(31)15-26(23)25)12-20-13-27(35-4)30(37-19(3)33)28(14-20)36-5/h6-15H,16H2,1-5H3,(H,32,34)/b24-12-.
What are the key properties of [4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate?
[4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate has a molecular weight of 501.55 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate is sourced from PubChem (CID 121418245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).