2-[3-(2-ethynyl-6-fluorophenyl)-4-methylphenyl]-2-phenylacetaldehyde

C23H17FO — CID 172605049

IUPAC2-[3-(2-ethynyl-6-fluorophenyl)-4-methylphenyl]-2-phenylacetaldehyde
SMILESC#Cc1cccc(F)c1-c1cc(C(C=O)c2ccccc2)ccc1C
InChIInChI=1S/C23H17FO/c1-3-17-10-7-11-22(24)23(17)20-14-19(13-12-16(20)2)21(15-25)18-8-5-4-6-9-18/h1,4-15,21H,2H3
InChIKeyFALHSNIJGQMWCO-UHFFFAOYSA-N
MW328.39 g/mol
LogP5.11
Rot. Bonds4

About 2-[3-(2-ethynyl-6-fluorophenyl)-4-methylphenyl]-2-phenylacetaldehyde

2-[3-(2-ethynyl-6-fluorophenyl)-4-methylphenyl]-2-phenylacetaldehyde (PubChem CID 172605049) has the molecular formula C23H17FO and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-[3-(2-ethynyl-6-fluorophenyl)-4-methylphenyl]-2-phenylacetaldehyde.

Molecular Properties

Compound Name2-[3-(2-ethynyl-6-fluorophenyl)-4-methylphenyl]-2-phenylacetaldehyde
PubChem CID172605049
Molecular FormulaC23H17FO
Molecular Weight328.39 g/mol
Exact Mass328.13
IUPAC Name2-[3-(2-ethynyl-6-fluorophenyl)-4-methylphenyl]-2-phenylacetaldehyde
SMILESC#Cc1cccc(F)c1-c1cc(C(C=O)c2ccccc2)ccc1C
InChIInChI=1S/C23H17FO/c1-3-17-10-7-11-22(24)23(17)20-14-19(13-12-16(20)2)21(15-25)18-8-5-4-6-9-18/h1,4-15,21H,2H3
InChIKeyFALHSNIJGQMWCO-UHFFFAOYSA-N
XLogP5.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.39
LogP ≤ 55.11
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

2-[3-(2-ethynyl-6-fluorophenyl)-4-methylphenyl]-2-phenylacetaldehyde;propane
CID 172605048
2-[5-[(E)-but-2-en-2-yl]-2-methylphenyl]-1-ethynyl-3-fluorobenzene
CID 155136464
2-(3-bromo-4-methylphenyl)-2-phenylacetaldehyde
CID 172604328
2-(3,5-difluorophenyl)-2-phenylacetaldehyde
CID 87253871
2-(2-methylphenyl)-2-phenylacetaldehyde
CID 76507098
2-(2,6-dimethyl-4-pyridinyl)-2-phenylacetaldehyde
CID 87096774
2-[2-chloro-5-(2-oxo-1-phenylethyl)phenyl]-3-fluoro-4-(2-methoxyethoxy)benzonitrile;ethane
CID 172604754
1-ethynyl-5-fluoronaphthalene
CID 86094759
2-[4-chloro-3-(2-fluoro-6-methylphenyl)phenyl]-2-phenylethanamine
CID 172604544
2-(3-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)acetaldehyde
CID 123461274
2-ethynylbenzaldehyde;toluene
CID 174766357
ethane;1-ethynyl-2-methylbenzene
CID 142087520

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethynyl-6-fluorophenyl)-4-methylphenyl]-2-phenylacetaldehyde?
The IUPAC name of 2-[3-(2-ethynyl-6-fluorophenyl)-4-methylphenyl]-2-phenylacetaldehyde (CID 172605049) is 2-[3-(2-ethynyl-6-fluorophenyl)-4-methylphenyl]-2-phenylacetaldehyde.
What is the SMILES notation for 2-[3-(2-ethynyl-6-fluorophenyl)-4-methylphenyl]-2-phenylacetaldehyde?
The canonical SMILES for 2-[3-(2-ethynyl-6-fluorophenyl)-4-methylphenyl]-2-phenylacetaldehyde is C#Cc1cccc(F)c1-c1cc(C(C=O)c2ccccc2)ccc1C.
What is the InChIKey of 2-[3-(2-ethynyl-6-fluorophenyl)-4-methylphenyl]-2-phenylacetaldehyde?
The InChIKey is FALHSNIJGQMWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FO/c1-3-17-10-7-11-22(24)23(17)20-14-19(13-12-16(20)2)21(15-25)18-8-5-4-6-9-18/h1,4-15,21H,2H3.
What are the key properties of 2-[3-(2-ethynyl-6-fluorophenyl)-4-methylphenyl]-2-phenylacetaldehyde?
2-[3-(2-ethynyl-6-fluorophenyl)-4-methylphenyl]-2-phenylacetaldehyde has a molecular weight of 328.39 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethynyl-6-fluorophenyl)-4-methylphenyl]-2-phenylacetaldehyde is sourced from PubChem (CID 172605049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).