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

C26H25FO — CID 172605048

IUPAC2-[3-(2-ethynyl-6-fluorophenyl)-4-methylphenyl]-2-phenylacetaldehyde;propane
SMILESC#Cc1cccc(F)c1-c1cc(C(C=O)c2ccccc2)ccc1C.CCC
InChIInChI=1S/C23H17FO.C3H8/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;1-3-2/h1,4-15,21H,2H3;3H2,1-2H3
InChIKeyLMFNVAXONVILHA-UHFFFAOYSA-N
MW372.48 g/mol
LogP6.53
Rot. Bonds4

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

2-[3-(2-ethynyl-6-fluorophenyl)-4-methylphenyl]-2-phenylacetaldehyde;propane (PubChem CID 172605048) has the molecular formula C26H25FO and a molecular weight of 372.48 g/mol. Its IUPAC name is 2-[3-(2-ethynyl-6-fluorophenyl)-4-methylphenyl]-2-phenylacetaldehyde;propane.

Molecular Properties

Compound Name2-[3-(2-ethynyl-6-fluorophenyl)-4-methylphenyl]-2-phenylacetaldehyde;propane
PubChem CID172605048
Molecular FormulaC26H25FO
Molecular Weight372.48 g/mol
Exact Mass372.19
IUPAC Name2-[3-(2-ethynyl-6-fluorophenyl)-4-methylphenyl]-2-phenylacetaldehyde;propane
SMILESC#Cc1cccc(F)c1-c1cc(C(C=O)c2ccccc2)ccc1C.CCC
InChIInChI=1S/C23H17FO.C3H8/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;1-3-2/h1,4-15,21H,2H3;3H2,1-2H3
InChIKeyLMFNVAXONVILHA-UHFFFAOYSA-N
XLogP6.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.48
LogP ≤ 56.53
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
CID 172605049
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-(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
2-[4-chloro-3-(2-fluoro-6-methylphenyl)phenyl]-2-phenylethanamine
CID 172604544
1-ethynyl-5-fluoronaphthalene
CID 86094759
2-(3-fluoro-4-methoxyphenyl)-2-(4-methoxyphenyl)acetaldehyde
CID 123461274
ethane;1-ethynyl-2-methylbenzene
CID 142087520
ethane;1-fluoro-2-methylbenzene;propane
CID 143588585
2-[5-(2-amino-1-phenylethyl)-2-chlorothiophen-3-yl]-3-fluorobenzaldehyde
CID 172604867

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethynyl-6-fluorophenyl)-4-methylphenyl]-2-phenylacetaldehyde;propane?
The IUPAC name of 2-[3-(2-ethynyl-6-fluorophenyl)-4-methylphenyl]-2-phenylacetaldehyde;propane (CID 172605048) is 2-[3-(2-ethynyl-6-fluorophenyl)-4-methylphenyl]-2-phenylacetaldehyde;propane.
What is the SMILES notation for 2-[3-(2-ethynyl-6-fluorophenyl)-4-methylphenyl]-2-phenylacetaldehyde;propane?
The canonical SMILES for 2-[3-(2-ethynyl-6-fluorophenyl)-4-methylphenyl]-2-phenylacetaldehyde;propane is C#Cc1cccc(F)c1-c1cc(C(C=O)c2ccccc2)ccc1C.CCC.
What is the InChIKey of 2-[3-(2-ethynyl-6-fluorophenyl)-4-methylphenyl]-2-phenylacetaldehyde;propane?
The InChIKey is LMFNVAXONVILHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FO.C3H8/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;1-3-2/h1,4-15,21H,2H3;3H2,1-2H3.
What are the key properties of 2-[3-(2-ethynyl-6-fluorophenyl)-4-methylphenyl]-2-phenylacetaldehyde;propane?
2-[3-(2-ethynyl-6-fluorophenyl)-4-methylphenyl]-2-phenylacetaldehyde;propane has a molecular weight of 372.48 g/mol, XLogP of 6.53, 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;propane is sourced from PubChem (CID 172605048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).