2-[(3E)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetyl chloride

C22H20ClFO4 — CID 22457010

IUPAC2-[(3E)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetyl chloride
SMILESCOc1cc(/C=C2\C(C)=C(CC(=O)Cl)c3cc(F)ccc32)cc(OC)c1OC
InChIInChI=1S/C22H20ClFO4/c1-12-16(7-13-8-19(26-2)22(28-4)20(9-13)27-3)15-6-5-14(24)10-18(15)17(12)11-21(23)25/h5-10H,11H2,1-4H3/b16-7+
InChIKeyNYSUAKUKEUECSZ-FRKPEAEDSA-N
MW402.85 g/mol
LogP5.33
Rot. Bonds6

About 2-[(3E)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetyl chloride

2-[(3E)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetyl chloride (PubChem CID 22457010) has the molecular formula C22H20ClFO4 and a molecular weight of 402.85 g/mol. Its IUPAC name is 2-[(3E)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetyl chloride.

Molecular Properties

Compound Name2-[(3E)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetyl chloride
PubChem CID22457010
Molecular FormulaC22H20ClFO4
Molecular Weight402.85 g/mol
Exact Mass402.10
IUPAC Name2-[(3E)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetyl chloride
SMILESCOc1cc(/C=C2\C(C)=C(CC(=O)Cl)c3cc(F)ccc32)cc(OC)c1OC
InChIInChI=1S/C22H20ClFO4/c1-12-16(7-13-8-19(26-2)22(28-4)20(9-13)27-3)15-6-5-14(24)10-18(15)17(12)11-21(23)25/h5-10H,11H2,1-4H3/b16-7+
InChIKeyNYSUAKUKEUECSZ-FRKPEAEDSA-N
XLogP5.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.85
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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-[(3Z)-6-chloro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid
CID 10172985
2-[4-[(Z)-(3-ethyl-5-fluoro-2-methylinden-1-ylidene)methyl]-2,6-dimethoxyphenoxy]acetaldehyde
CID 153356409
2-[5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetic acid
CID 135329124
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-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(2-methylphenyl)acetamide
CID 121418205
[4-[(Z)-[5-fluoro-2-methyl-3-[2-(3-methylanilino)-2-oxoethyl]inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 121418245
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-methoxyphenyl)methylidene]-2-methylinden-1-yl]acetic acid
CID 54372171
2-[6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 159473927
methyl 2-[(3Z)-5,6-dimethoxy-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetate;N-methylmethanamine
CID 142432111
2-[(3E)-3-[(3,5-dimethoxy-4-sulfanylphenyl)methylidene]-6-fluoro-2-methylinden-1-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 121417845

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetyl chloride?
The IUPAC name of 2-[(3E)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetyl chloride (CID 22457010) is 2-[(3E)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetyl chloride.
What is the SMILES notation for 2-[(3E)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetyl chloride?
The canonical SMILES for 2-[(3E)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetyl chloride is COc1cc(/C=C2\C(C)=C(CC(=O)Cl)c3cc(F)ccc32)cc(OC)c1OC.
What is the InChIKey of 2-[(3E)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetyl chloride?
The InChIKey is NYSUAKUKEUECSZ-FRKPEAEDSA-N. The full InChI is InChI=1S/C22H20ClFO4/c1-12-16(7-13-8-19(26-2)22(28-4)20(9-13)27-3)15-6-5-14(24)10-18(15)17(12)11-21(23)25/h5-10H,11H2,1-4H3/b16-7+.
What are the key properties of 2-[(3E)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetyl chloride?
2-[(3E)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetyl chloride has a molecular weight of 402.85 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetyl chloride is sourced from PubChem (CID 22457010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).