2-[3-[3-(4-propan-2-ylphenyl)prop-2-ynoxy]propoxy]acetyl fluoride

C17H21FO3 — CID 156729249

IUPAC2-[3-[3-(4-propan-2-ylphenyl)prop-2-ynoxy]propoxy]acetyl fluoride
SMILESCC(C)c1ccc(C#CCOCCCOCC(=O)F)cc1
InChIInChI=1S/C17H21FO3/c1-14(2)16-8-6-15(7-9-16)5-3-10-20-11-4-12-21-13-17(18)19/h6-9,14H,4,10-13H2,1-2H3
InChIKeyLUGMEBLOBAWNNX-UHFFFAOYSA-N
MW292.35 g/mol
LogP3.08
Rot. Bonds8

About 2-[3-[3-(4-propan-2-ylphenyl)prop-2-ynoxy]propoxy]acetyl fluoride

2-[3-[3-(4-propan-2-ylphenyl)prop-2-ynoxy]propoxy]acetyl fluoride (PubChem CID 156729249) has the molecular formula C17H21FO3 and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-[3-[3-(4-propan-2-ylphenyl)prop-2-ynoxy]propoxy]acetyl fluoride.

Molecular Properties

Compound Name2-[3-[3-(4-propan-2-ylphenyl)prop-2-ynoxy]propoxy]acetyl fluoride
PubChem CID156729249
Molecular FormulaC17H21FO3
Molecular Weight292.35 g/mol
Exact Mass292.15
IUPAC Name2-[3-[3-(4-propan-2-ylphenyl)prop-2-ynoxy]propoxy]acetyl fluoride
SMILESCC(C)c1ccc(C#CCOCCCOCC(=O)F)cc1
InChIInChI=1S/C17H21FO3/c1-14(2)16-8-6-15(7-9-16)5-3-10-20-11-4-12-21-13-17(18)19/h6-9,14H,4,10-13H2,1-2H3
InChIKeyLUGMEBLOBAWNNX-UHFFFAOYSA-N
XLogP3.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-propan-2-ylphenyl)prop-2-ynoxy]propoxy]acetyl fluoride?
The IUPAC name of 2-[3-[3-(4-propan-2-ylphenyl)prop-2-ynoxy]propoxy]acetyl fluoride (CID 156729249) is 2-[3-[3-(4-propan-2-ylphenyl)prop-2-ynoxy]propoxy]acetyl fluoride.
What is the SMILES notation for 2-[3-[3-(4-propan-2-ylphenyl)prop-2-ynoxy]propoxy]acetyl fluoride?
The canonical SMILES for 2-[3-[3-(4-propan-2-ylphenyl)prop-2-ynoxy]propoxy]acetyl fluoride is CC(C)c1ccc(C#CCOCCCOCC(=O)F)cc1.
What is the InChIKey of 2-[3-[3-(4-propan-2-ylphenyl)prop-2-ynoxy]propoxy]acetyl fluoride?
The InChIKey is LUGMEBLOBAWNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO3/c1-14(2)16-8-6-15(7-9-16)5-3-10-20-11-4-12-21-13-17(18)19/h6-9,14H,4,10-13H2,1-2H3.
What are the key properties of 2-[3-[3-(4-propan-2-ylphenyl)prop-2-ynoxy]propoxy]acetyl fluoride?
2-[3-[3-(4-propan-2-ylphenyl)prop-2-ynoxy]propoxy]acetyl fluoride has a molecular weight of 292.35 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-propan-2-ylphenyl)prop-2-ynoxy]propoxy]acetyl fluoride is sourced from PubChem (CID 156729249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).