ethyl 4-[4-(6-cyclopentyl-2-pyridinyl)-2,3-difluorophenoxy]butanoate

C22H25F2NO3 — CID 121394698

IUPACethyl 4-[4-(6-cyclopentyl-2-pyridinyl)-2,3-difluorophenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(-c2cccc(C3CCCC3)n2)c(F)c1F
InChIInChI=1S/C22H25F2NO3/c1-2-27-20(26)11-6-14-28-19-13-12-16(21(23)22(19)24)18-10-5-9-17(25-18)15-7-3-4-8-15/h5,9-10,12-13,15H,2-4,6-8,11,14H2,1H3
InChIKeyIAXSQUHMOUCQPH-UHFFFAOYSA-N
MW389.44 g/mol
LogP5.41
Rot. Bonds8

About ethyl 4-[4-(6-cyclopentyl-2-pyridinyl)-2,3-difluorophenoxy]butanoate

ethyl 4-[4-(6-cyclopentyl-2-pyridinyl)-2,3-difluorophenoxy]butanoate (PubChem CID 121394698) has the molecular formula C22H25F2NO3 and a molecular weight of 389.44 g/mol. Its IUPAC name is ethyl 4-[4-(6-cyclopentyl-2-pyridinyl)-2,3-difluorophenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-(6-cyclopentyl-2-pyridinyl)-2,3-difluorophenoxy]butanoate
PubChem CID121394698
Molecular FormulaC22H25F2NO3
Molecular Weight389.44 g/mol
Exact Mass389.18
IUPAC Nameethyl 4-[4-(6-cyclopentyl-2-pyridinyl)-2,3-difluorophenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(-c2cccc(C3CCCC3)n2)c(F)c1F
InChIInChI=1S/C22H25F2NO3/c1-2-27-20(26)11-6-14-28-19-13-12-16(21(23)22(19)24)18-10-5-9-17(25-18)15-7-3-4-8-15/h5,9-10,12-13,15H,2-4,6-8,11,14H2,1H3
InChIKeyIAXSQUHMOUCQPH-UHFFFAOYSA-N
XLogP5.41
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.44
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-(6-cyclopentyl-2-pyridinyl)-2,3-difluorophenoxy]butanoate with MolForge

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Related Compounds

ethyl 4-[3-(5-aminopyrazin-2-yl)-6-cyclobutyl-2-fluorophenoxy]butanoate
CID 90311066
ethyl 4-(2-amino-4-fluorophenoxy)butanoate
CID 19742044
ethyl 4-[(2-amino-7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate
CID 166125946
1-butoxy-4-(4-cyclohexylphenyl)-2,3-difluorobenzene
CID 173349643
ethyl 4-[(2-amino-3-pyridinyl)oxy]butanoate
CID 18796228
ethyl 2-[[6-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]acetate
CID 59917784
ethyl 4-(6-chloro-2-pyridinyl)cyclohexane-1-carboxylate
CID 58485016
methyl 4-(2-fluoro-3-methylphenoxy)butanoate
CID 103988294
ethyl 4-(2-bromophenoxy)butanoate
CID 15070114
ethyl 2-(3-amino-2-fluorophenoxy)acetate
CID 141351730
1-cyclohexyl-2,3-difluoro-4-propoxybenzene
CID 90131075
2-(4-ethoxy-4-oxobutoxy)benzoic acid
CID 139610129

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(6-cyclopentyl-2-pyridinyl)-2,3-difluorophenoxy]butanoate?
The IUPAC name of ethyl 4-[4-(6-cyclopentyl-2-pyridinyl)-2,3-difluorophenoxy]butanoate (CID 121394698) is ethyl 4-[4-(6-cyclopentyl-2-pyridinyl)-2,3-difluorophenoxy]butanoate.
What is the SMILES notation for ethyl 4-[4-(6-cyclopentyl-2-pyridinyl)-2,3-difluorophenoxy]butanoate?
The canonical SMILES for ethyl 4-[4-(6-cyclopentyl-2-pyridinyl)-2,3-difluorophenoxy]butanoate is CCOC(=O)CCCOc1ccc(-c2cccc(C3CCCC3)n2)c(F)c1F.
What is the InChIKey of ethyl 4-[4-(6-cyclopentyl-2-pyridinyl)-2,3-difluorophenoxy]butanoate?
The InChIKey is IAXSQUHMOUCQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO3/c1-2-27-20(26)11-6-14-28-19-13-12-16(21(23)22(19)24)18-10-5-9-17(25-18)15-7-3-4-8-15/h5,9-10,12-13,15H,2-4,6-8,11,14H2,1H3.
What are the key properties of ethyl 4-[4-(6-cyclopentyl-2-pyridinyl)-2,3-difluorophenoxy]butanoate?
ethyl 4-[4-(6-cyclopentyl-2-pyridinyl)-2,3-difluorophenoxy]butanoate has a molecular weight of 389.44 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(6-cyclopentyl-2-pyridinyl)-2,3-difluorophenoxy]butanoate is sourced from PubChem (CID 121394698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).