4-(3-ethoxy-2-fluorophenyl)butyl 2-methylpropanoate

C16H23FO3 — CID 158462804

IUPAC4-(3-ethoxy-2-fluorophenyl)butyl 2-methylpropanoate
SMILESCCOc1cccc(CCCCOC(=O)C(C)C)c1F
InChIInChI=1S/C16H23FO3/c1-4-19-14-10-7-9-13(15(14)17)8-5-6-11-20-16(18)12(2)3/h7,9-10,12H,4-6,8,11H2,1-3H3
InChIKeyHFJRVQSJKLOYEW-UHFFFAOYSA-N
MW282.36 g/mol
LogP3.75
Rot. Bonds8

About 4-(3-ethoxy-2-fluorophenyl)butyl 2-methylpropanoate

4-(3-ethoxy-2-fluorophenyl)butyl 2-methylpropanoate (PubChem CID 158462804) has the molecular formula C16H23FO3 and a molecular weight of 282.36 g/mol. Its IUPAC name is 4-(3-ethoxy-2-fluorophenyl)butyl 2-methylpropanoate.

Molecular Properties

Compound Name4-(3-ethoxy-2-fluorophenyl)butyl 2-methylpropanoate
PubChem CID158462804
Molecular FormulaC16H23FO3
Molecular Weight282.36 g/mol
Exact Mass282.16
IUPAC Name4-(3-ethoxy-2-fluorophenyl)butyl 2-methylpropanoate
SMILESCCOc1cccc(CCCCOC(=O)C(C)C)c1F
InChIInChI=1S/C16H23FO3/c1-4-19-14-10-7-9-13(15(14)17)8-5-6-11-20-16(18)12(2)3/h7,9-10,12H,4-6,8,11H2,1-3H3
InChIKeyHFJRVQSJKLOYEW-UHFFFAOYSA-N
XLogP3.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-fluoro-3-(methylsulfanylmethoxy)phenyl]butyl 2-methylpropanoate
CID 170202637
ethane;4-[2-fluoro-3-(2-methylpropoxy)phenyl]butyl propanoate
CID 176933042
6-(2-fluoro-3-propoxyphenyl)hexan-2-one
CID 157048825
2-fluoro-1-[2-(2-fluoro-3-octoxyphenyl)ethyl]-3-octoxybenzene
CID 139679650
ethane;5-(2-fluoro-3-propoxyphenyl)pentan-2-one
CID 155707331
1-bromo-3-(3-ethoxy-2-fluorophenyl)propan-2-one
CID 134616559
2-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one
CID 134618855
1-chloro-1-(3-ethoxy-2-fluorophenyl)propan-2-one
CID 131595691
ethyl 5-(2-ethoxyphenyl)pentanoate
CID 118039876
1-(bromomethyl)-2-fluoro-3-octoxybenzene
CID 19033781
6-(2-fluoro-3-methoxyphenyl)hexan-3-one
CID 104795064
2-amino-N-[(3-ethoxy-2-fluorophenyl)methyl]pyridine-3-carboxamide
CID 66843496

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-2-fluorophenyl)butyl 2-methylpropanoate?
The IUPAC name of 4-(3-ethoxy-2-fluorophenyl)butyl 2-methylpropanoate (CID 158462804) is 4-(3-ethoxy-2-fluorophenyl)butyl 2-methylpropanoate.
What is the SMILES notation for 4-(3-ethoxy-2-fluorophenyl)butyl 2-methylpropanoate?
The canonical SMILES for 4-(3-ethoxy-2-fluorophenyl)butyl 2-methylpropanoate is CCOc1cccc(CCCCOC(=O)C(C)C)c1F.
What is the InChIKey of 4-(3-ethoxy-2-fluorophenyl)butyl 2-methylpropanoate?
The InChIKey is HFJRVQSJKLOYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FO3/c1-4-19-14-10-7-9-13(15(14)17)8-5-6-11-20-16(18)12(2)3/h7,9-10,12H,4-6,8,11H2,1-3H3.
What are the key properties of 4-(3-ethoxy-2-fluorophenyl)butyl 2-methylpropanoate?
4-(3-ethoxy-2-fluorophenyl)butyl 2-methylpropanoate has a molecular weight of 282.36 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-2-fluorophenyl)butyl 2-methylpropanoate is sourced from PubChem (CID 158462804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).