5-fluoro-1,3-dimethyl-2-[(3E)-3-[(2-methylphenyl)methylidene]pent-1-en-2-yl]benzene

C21H23F — CID 146386330

IUPAC5-fluoro-1,3-dimethyl-2-[(3E)-3-[(2-methylphenyl)methylidene]pent-1-en-2-yl]benzene
SMILESC=C(/C(=C/c1ccccc1C)CC)c1c(C)cc(F)cc1C
InChIInChI=1S/C21H23F/c1-6-18(13-19-10-8-7-9-14(19)2)17(5)21-15(3)11-20(22)12-16(21)4/h7-13H,5-6H2,1-4H3/b18-13+
InChIKeyFZXXOHCRDMETBN-QGOAFFKASA-N
MW294.41 g/mol
LogP6.26
Rot. Bonds4

About 5-fluoro-1,3-dimethyl-2-[(3E)-3-[(2-methylphenyl)methylidene]pent-1-en-2-yl]benzene

5-fluoro-1,3-dimethyl-2-[(3E)-3-[(2-methylphenyl)methylidene]pent-1-en-2-yl]benzene (PubChem CID 146386330) has the molecular formula C21H23F and a molecular weight of 294.41 g/mol. Its IUPAC name is 5-fluoro-1,3-dimethyl-2-[(3E)-3-[(2-methylphenyl)methylidene]pent-1-en-2-yl]benzene.

Molecular Properties

Compound Name5-fluoro-1,3-dimethyl-2-[(3E)-3-[(2-methylphenyl)methylidene]pent-1-en-2-yl]benzene
PubChem CID146386330
Molecular FormulaC21H23F
Molecular Weight294.41 g/mol
Exact Mass294.18
IUPAC Name5-fluoro-1,3-dimethyl-2-[(3E)-3-[(2-methylphenyl)methylidene]pent-1-en-2-yl]benzene
SMILESC=C(/C(=C/c1ccccc1C)CC)c1c(C)cc(F)cc1C
InChIInChI=1S/C21H23F/c1-6-18(13-19-10-8-7-9-14(19)2)17(5)21-15(3)11-20(22)12-16(21)4/h7-13H,5-6H2,1-4H3/b18-13+
InChIKeyFZXXOHCRDMETBN-QGOAFFKASA-N
XLogP6.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.41
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-(2-methylbut-1-enyl)benzene
CID 123992258
2-[3-chloro-1-(2-methylphenyl)prop-1-en-2-yl]-1,4-difluorobenzene
CID 68782958
ethane;(1Z)-3-methyl-1-(2-methylphenyl)buta-1,3-dien-2-amine
CID 172565349
benzene;ethane;1-methyl-2-(2-methylprop-1-enyl)benzene
CID 144639766
1-(2-fluoro-3-methylbut-1-enyl)-2-methylbenzene
CID 123708062
1-[(Z)-3-chloro-2-methylprop-1-enyl]-2-methylbenzene
CID 131387958
1-ethenyl-2-methylbenzene;heptane
CID 173354339
3-[(1E)-2-ethyl-3-hydroxybuta-1,3-dienyl]-2-methylbenzaldehyde
CID 143951365
1-methyl-2-(2-methylidenebutyl)benzene
CID 123760109
ethane;ethene;1-ethenyl-2-methylbenzene;propane
CID 142045416
ethanol;2-methylbenzaldehyde
CID 161286186
1-ethenyl-2-methylbenzene;2-methylprop-1-ene;hydrobromide
CID 174713948

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1,3-dimethyl-2-[(3E)-3-[(2-methylphenyl)methylidene]pent-1-en-2-yl]benzene?
The IUPAC name of 5-fluoro-1,3-dimethyl-2-[(3E)-3-[(2-methylphenyl)methylidene]pent-1-en-2-yl]benzene (CID 146386330) is 5-fluoro-1,3-dimethyl-2-[(3E)-3-[(2-methylphenyl)methylidene]pent-1-en-2-yl]benzene.
What is the SMILES notation for 5-fluoro-1,3-dimethyl-2-[(3E)-3-[(2-methylphenyl)methylidene]pent-1-en-2-yl]benzene?
The canonical SMILES for 5-fluoro-1,3-dimethyl-2-[(3E)-3-[(2-methylphenyl)methylidene]pent-1-en-2-yl]benzene is C=C(/C(=C/c1ccccc1C)CC)c1c(C)cc(F)cc1C.
What is the InChIKey of 5-fluoro-1,3-dimethyl-2-[(3E)-3-[(2-methylphenyl)methylidene]pent-1-en-2-yl]benzene?
The InChIKey is FZXXOHCRDMETBN-QGOAFFKASA-N. The full InChI is InChI=1S/C21H23F/c1-6-18(13-19-10-8-7-9-14(19)2)17(5)21-15(3)11-20(22)12-16(21)4/h7-13H,5-6H2,1-4H3/b18-13+.
What are the key properties of 5-fluoro-1,3-dimethyl-2-[(3E)-3-[(2-methylphenyl)methylidene]pent-1-en-2-yl]benzene?
5-fluoro-1,3-dimethyl-2-[(3E)-3-[(2-methylphenyl)methylidene]pent-1-en-2-yl]benzene has a molecular weight of 294.41 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1,3-dimethyl-2-[(3E)-3-[(2-methylphenyl)methylidene]pent-1-en-2-yl]benzene is sourced from PubChem (CID 146386330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).