5-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)hexan-3-one

C24H25F3O3 — CID 148789418

IUPAC5-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)hexan-3-one
SMILESCCOc1ccc(C#Cc2ccc(C(C)CC(=O)C(C)OCC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H25F3O3/c1-4-29-22-13-9-20(10-14-22)6-5-19-7-11-21(12-8-19)17(2)15-23(28)18(3)30-16-24(25,26)27/h7-14,17-18H,4,15-16H2,1-3H3
InChIKeyOLWCSYNNPSGDGO-UHFFFAOYSA-N
MW418.46 g/mol
LogP5.52
Rot. Bonds8

About 5-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)hexan-3-one

5-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)hexan-3-one (PubChem CID 148789418) has the molecular formula C24H25F3O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 5-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)hexan-3-one.

Molecular Properties

Compound Name5-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)hexan-3-one
PubChem CID148789418
Molecular FormulaC24H25F3O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name5-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)hexan-3-one
SMILESCCOc1ccc(C#Cc2ccc(C(C)CC(=O)C(C)OCC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H25F3O3/c1-4-29-22-13-9-20(10-14-22)6-5-19-7-11-21(12-8-19)17(2)15-23(28)18(3)30-16-24(25,26)27/h7-14,17-18H,4,15-16H2,1-3H3
InChIKeyOLWCSYNNPSGDGO-UHFFFAOYSA-N
XLogP5.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]hex-1-en-3-one
CID 159134115
4-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pentan-2-one
CID 157497221
2,2,2-trifluoroethyl N-[1-(4-ethoxyphenyl)ethyl]carbamate
CID 60705841
N-(2-cyanoethyl)-N-(4-ethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]butanamide
CID 56534162
1-(4-ethoxyphenyl)-3-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]urea
CID 60586866
methyl 2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-methylpropanoate
CID 125497316
2-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-1-pyrimidin-5-ylpropan-1-one
CID 56847693
1-[1-(cyclopropylmethylsulfonyl)propan-2-yl]-4-[2-(4-ethoxyphenyl)ethynyl]benzene
CID 159402633
2-(4-ethoxyphenyl)-2-methoxyacetic acid
CID 83224411
1-(4-ethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-ol
CID 61100045
1-ethoxy-4-[2-(4-fluorophenyl)ethynyl]benzene
CID 14744785
1-(4-ethoxyphenyl)-4,4,4-trifluorobutan-1-ol
CID 64567192

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)hexan-3-one?
The IUPAC name of 5-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)hexan-3-one (CID 148789418) is 5-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)hexan-3-one.
What is the SMILES notation for 5-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)hexan-3-one?
The canonical SMILES for 5-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)hexan-3-one is CCOc1ccc(C#Cc2ccc(C(C)CC(=O)C(C)OCC(F)(F)F)cc2)cc1.
What is the InChIKey of 5-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)hexan-3-one?
The InChIKey is OLWCSYNNPSGDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3O3/c1-4-29-22-13-9-20(10-14-22)6-5-19-7-11-21(12-8-19)17(2)15-23(28)18(3)30-16-24(25,26)27/h7-14,17-18H,4,15-16H2,1-3H3.
What are the key properties of 5-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)hexan-3-one?
5-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)hexan-3-one has a molecular weight of 418.46 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4-ethoxyphenyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)hexan-3-one is sourced from PubChem (CID 148789418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).