ethane;4-[2-fluoro-3-(2-methylpropoxy)phenyl]butyl propanoate

C19H31FO3 — CID 176933042

IUPACethane;4-[2-fluoro-3-(2-methylpropoxy)phenyl]butyl propanoate
SMILESCC.CCC(=O)OCCCCc1cccc(OCC(C)C)c1F
InChIInChI=1S/C17H25FO3.C2H6/c1-4-16(19)20-11-6-5-8-14-9-7-10-15(17(14)18)21-12-13(2)3;1-2/h7,9-10,13H,4-6,8,11-12H2,1-3H3;1-2H3
InChIKeyHDYZXHBFFWRCJS-UHFFFAOYSA-N
MW326.45 g/mol
LogP5.16
Rot. Bonds9

About ethane;4-[2-fluoro-3-(2-methylpropoxy)phenyl]butyl propanoate

ethane;4-[2-fluoro-3-(2-methylpropoxy)phenyl]butyl propanoate (PubChem CID 176933042) has the molecular formula C19H31FO3 and a molecular weight of 326.45 g/mol. Its IUPAC name is ethane;4-[2-fluoro-3-(2-methylpropoxy)phenyl]butyl propanoate.

Molecular Properties

Compound Nameethane;4-[2-fluoro-3-(2-methylpropoxy)phenyl]butyl propanoate
PubChem CID176933042
Molecular FormulaC19H31FO3
Molecular Weight326.45 g/mol
Exact Mass326.23
IUPAC Nameethane;4-[2-fluoro-3-(2-methylpropoxy)phenyl]butyl propanoate
SMILESCC.CCC(=O)OCCCCc1cccc(OCC(C)C)c1F
InChIInChI=1S/C17H25FO3.C2H6/c1-4-16(19)20-11-6-5-8-14-9-7-10-15(17(14)18)21-12-13(2)3;1-2/h7,9-10,13H,4-6,8,11-12H2,1-3H3;1-2H3
InChIKeyHDYZXHBFFWRCJS-UHFFFAOYSA-N
XLogP5.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.45
LogP ≤ 55.16
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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Frequently Asked Questions

What is the IUPAC name of ethane;4-[2-fluoro-3-(2-methylpropoxy)phenyl]butyl propanoate?
The IUPAC name of ethane;4-[2-fluoro-3-(2-methylpropoxy)phenyl]butyl propanoate (CID 176933042) is ethane;4-[2-fluoro-3-(2-methylpropoxy)phenyl]butyl propanoate.
What is the SMILES notation for ethane;4-[2-fluoro-3-(2-methylpropoxy)phenyl]butyl propanoate?
The canonical SMILES for ethane;4-[2-fluoro-3-(2-methylpropoxy)phenyl]butyl propanoate is CC.CCC(=O)OCCCCc1cccc(OCC(C)C)c1F.
What is the InChIKey of ethane;4-[2-fluoro-3-(2-methylpropoxy)phenyl]butyl propanoate?
The InChIKey is HDYZXHBFFWRCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FO3.C2H6/c1-4-16(19)20-11-6-5-8-14-9-7-10-15(17(14)18)21-12-13(2)3;1-2/h7,9-10,13H,4-6,8,11-12H2,1-3H3;1-2H3.
What are the key properties of ethane;4-[2-fluoro-3-(2-methylpropoxy)phenyl]butyl propanoate?
ethane;4-[2-fluoro-3-(2-methylpropoxy)phenyl]butyl propanoate has a molecular weight of 326.45 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[2-fluoro-3-(2-methylpropoxy)phenyl]butyl propanoate is sourced from PubChem (CID 176933042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).