2-[2-(4-ethylphenyl)ethynyl]-4-fluorobenzaldehyde

C17H13FO — CID 138968018

IUPAC2-[2-(4-ethylphenyl)ethynyl]-4-fluorobenzaldehyde
SMILESCCc1ccc(C#Cc2cc(F)ccc2C=O)cc1
InChIInChI=1S/C17H13FO/c1-2-13-3-5-14(6-4-13)7-8-15-11-17(18)10-9-16(15)12-19/h3-6,9-12H,2H2,1H3
InChIKeyHNQYLGDDXVGLDJ-UHFFFAOYSA-N
MW252.29 g/mol
LogP3.60
Rot. Bonds2

About 2-[2-(4-ethylphenyl)ethynyl]-4-fluorobenzaldehyde

2-[2-(4-ethylphenyl)ethynyl]-4-fluorobenzaldehyde (PubChem CID 138968018) has the molecular formula C17H13FO and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-[2-(4-ethylphenyl)ethynyl]-4-fluorobenzaldehyde.

Molecular Properties

Compound Name2-[2-(4-ethylphenyl)ethynyl]-4-fluorobenzaldehyde
PubChem CID138968018
Molecular FormulaC17H13FO
Molecular Weight252.29 g/mol
Exact Mass252.10
IUPAC Name2-[2-(4-ethylphenyl)ethynyl]-4-fluorobenzaldehyde
SMILESCCc1ccc(C#Cc2cc(F)ccc2C=O)cc1
InChIInChI=1S/C17H13FO/c1-2-13-3-5-14(6-4-13)7-8-15-11-17(18)10-9-16(15)12-19/h3-6,9-12H,2H2,1H3
InChIKeyHNQYLGDDXVGLDJ-UHFFFAOYSA-N
XLogP3.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[2-(4-methylphenyl)ethynyl]benzaldehyde
CID 57333228
4-fluoro-2-(3-hydroxyprop-1-ynyl)benzaldehyde
CID 124707662
1-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-4-fluoro-2-methylbenzene
CID 102146472
5-fluoro-2-(2-phenylethynyl)benzaldehyde
CID 46237651
1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 22112182
1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoro-4-methylbenzene
CID 22112244
1-bromo-4-[2-(4-ethylphenyl)ethynyl]-2,5-difluorobenzene
CID 130454231
(NE)-N-[[4-fluoro-2-[2-(4-methylphenyl)ethynyl]phenyl]methylidene]hydroxylamine
CID 138967783
2-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139858954
1-[2-(4-ethylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112309
1-(4-ethylphenyl)-4-[2-(4-ethylphenyl)ethynyl]-2,3-difluorobenzene
CID 67865174
4-ethyl-2-fluoro-1-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112344

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylphenyl)ethynyl]-4-fluorobenzaldehyde?
The IUPAC name of 2-[2-(4-ethylphenyl)ethynyl]-4-fluorobenzaldehyde (CID 138968018) is 2-[2-(4-ethylphenyl)ethynyl]-4-fluorobenzaldehyde.
What is the SMILES notation for 2-[2-(4-ethylphenyl)ethynyl]-4-fluorobenzaldehyde?
The canonical SMILES for 2-[2-(4-ethylphenyl)ethynyl]-4-fluorobenzaldehyde is CCc1ccc(C#Cc2cc(F)ccc2C=O)cc1.
What is the InChIKey of 2-[2-(4-ethylphenyl)ethynyl]-4-fluorobenzaldehyde?
The InChIKey is HNQYLGDDXVGLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FO/c1-2-13-3-5-14(6-4-13)7-8-15-11-17(18)10-9-16(15)12-19/h3-6,9-12H,2H2,1H3.
What are the key properties of 2-[2-(4-ethylphenyl)ethynyl]-4-fluorobenzaldehyde?
2-[2-(4-ethylphenyl)ethynyl]-4-fluorobenzaldehyde has a molecular weight of 252.29 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylphenyl)ethynyl]-4-fluorobenzaldehyde is sourced from PubChem (CID 138968018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).