2-[4-[(Z)-(3-ethyl-5-fluoro-2-methylinden-1-ylidene)methyl]-2,6-dimethoxyphenoxy]acetaldehyde

C23H23FO4 — CID 153356409

IUPAC2-[4-[(Z)-(3-ethyl-5-fluoro-2-methylinden-1-ylidene)methyl]-2,6-dimethoxyphenoxy]acetaldehyde
SMILESCCC1=C(C)/C(=C/c2cc(OC)c(OCC=O)c(OC)c2)c2ccc(F)cc21
InChIInChI=1S/C23H23FO4/c1-5-17-14(2)19(18-7-6-16(24)13-20(17)18)10-15-11-21(26-3)23(28-9-8-25)22(12-15)27-4/h6-8,10-13H,5,9H2,1-4H3/b19-10-
InChIKeyUJYLLKKFNWTPJO-GRSHGNNSSA-N
MW382.43 g/mol
LogP5.16
Rot. Bonds7

About 2-[4-[(Z)-(3-ethyl-5-fluoro-2-methylinden-1-ylidene)methyl]-2,6-dimethoxyphenoxy]acetaldehyde

2-[4-[(Z)-(3-ethyl-5-fluoro-2-methylinden-1-ylidene)methyl]-2,6-dimethoxyphenoxy]acetaldehyde (PubChem CID 153356409) has the molecular formula C23H23FO4 and a molecular weight of 382.43 g/mol. Its IUPAC name is 2-[4-[(Z)-(3-ethyl-5-fluoro-2-methylinden-1-ylidene)methyl]-2,6-dimethoxyphenoxy]acetaldehyde.

Molecular Properties

Compound Name2-[4-[(Z)-(3-ethyl-5-fluoro-2-methylinden-1-ylidene)methyl]-2,6-dimethoxyphenoxy]acetaldehyde
PubChem CID153356409
Molecular FormulaC23H23FO4
Molecular Weight382.43 g/mol
Exact Mass382.16
IUPAC Name2-[4-[(Z)-(3-ethyl-5-fluoro-2-methylinden-1-ylidene)methyl]-2,6-dimethoxyphenoxy]acetaldehyde
SMILESCCC1=C(C)/C(=C/c2cc(OC)c(OCC=O)c(OC)c2)c2ccc(F)cc21
InChIInChI=1S/C23H23FO4/c1-5-17-14(2)19(18-7-6-16(24)13-20(17)18)10-15-11-21(26-3)23(28-9-8-25)22(12-15)27-4/h6-8,10-13H,5,9H2,1-4H3/b19-10-
InChIKeyUJYLLKKFNWTPJO-GRSHGNNSSA-N
XLogP5.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.43
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[(Z)-(3-ethyl-5-fluoro-2-methylinden-1-ylidene)methyl]-2,6-dimethoxyphenoxy]acetaldehyde with MolForge

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Related Compounds

2-[(3E)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]acetyl chloride
CID 22457010
(1E)-3-ethyl-5-fluoro-2-methyl-1-[(4-methylphenyl)methylidene]indene
CID 90131086
methyl 2-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]acetate
CID 146909263
N-benzyl-2-[(3Z)-6-fluoro-2-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]inden-1-yl]ethanamine
CID 66570844
(1E)-3-ethyl-5-fluoro-2-methyl-1-[(4-methylsulfinylphenyl)methylidene]indene;propane
CID 144634993
2-[(3Z)-3-[[4-[2-(dimethylamino)ethoxy]-3,5-dimethoxyphenyl]methylidene]-6-fluoro-2-methylinden-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 150166514
[4-[(Z)-[5-fluoro-2-methyl-3-(3-oxo-4-pyridin-2-ylbutyl)inden-1-ylidene]methyl]-2,6-dimethoxyphenyl] butanoate
CID 163435315
[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-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-N-(2-methylphenyl)acetamide
CID 121418205
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]-2-(1,3-thiazol-5-yl)acetamide
CID 147971095

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-(3-ethyl-5-fluoro-2-methylinden-1-ylidene)methyl]-2,6-dimethoxyphenoxy]acetaldehyde?
The IUPAC name of 2-[4-[(Z)-(3-ethyl-5-fluoro-2-methylinden-1-ylidene)methyl]-2,6-dimethoxyphenoxy]acetaldehyde (CID 153356409) is 2-[4-[(Z)-(3-ethyl-5-fluoro-2-methylinden-1-ylidene)methyl]-2,6-dimethoxyphenoxy]acetaldehyde.
What is the SMILES notation for 2-[4-[(Z)-(3-ethyl-5-fluoro-2-methylinden-1-ylidene)methyl]-2,6-dimethoxyphenoxy]acetaldehyde?
The canonical SMILES for 2-[4-[(Z)-(3-ethyl-5-fluoro-2-methylinden-1-ylidene)methyl]-2,6-dimethoxyphenoxy]acetaldehyde is CCC1=C(C)/C(=C/c2cc(OC)c(OCC=O)c(OC)c2)c2ccc(F)cc21.
What is the InChIKey of 2-[4-[(Z)-(3-ethyl-5-fluoro-2-methylinden-1-ylidene)methyl]-2,6-dimethoxyphenoxy]acetaldehyde?
The InChIKey is UJYLLKKFNWTPJO-GRSHGNNSSA-N. The full InChI is InChI=1S/C23H23FO4/c1-5-17-14(2)19(18-7-6-16(24)13-20(17)18)10-15-11-21(26-3)23(28-9-8-25)22(12-15)27-4/h6-8,10-13H,5,9H2,1-4H3/b19-10-.
What are the key properties of 2-[4-[(Z)-(3-ethyl-5-fluoro-2-methylinden-1-ylidene)methyl]-2,6-dimethoxyphenoxy]acetaldehyde?
2-[4-[(Z)-(3-ethyl-5-fluoro-2-methylinden-1-ylidene)methyl]-2,6-dimethoxyphenoxy]acetaldehyde has a molecular weight of 382.43 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-(3-ethyl-5-fluoro-2-methylinden-1-ylidene)methyl]-2,6-dimethoxyphenoxy]acetaldehyde is sourced from PubChem (CID 153356409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).