ethyl 3-[5-chloro-2-ethoxy-6-fluoro-3-(2-pentoxypropan-2-yl)phenyl]-4-nitrobutanoate

C22H33ClFNO6 — CID 130254168

IUPACethyl 3-[5-chloro-2-ethoxy-6-fluoro-3-(2-pentoxypropan-2-yl)phenyl]-4-nitrobutanoate
SMILESCCCCCOC(C)(C)c1cc(Cl)c(F)c(C(CC(=O)OCC)C[N+](=O)[O-])c1OCC
InChIInChI=1S/C22H33ClFNO6/c1-6-9-10-11-31-22(4,5)16-13-17(23)20(24)19(21(16)30-8-3)15(14-25(27)28)12-18(26)29-7-2/h13,15H,6-12,14H2,1-5H3
InChIKeyLFIJGQJLKSMFAY-UHFFFAOYSA-N
MW461.96 g/mol
LogP5.63
Rot. Bonds14

About ethyl 3-[5-chloro-2-ethoxy-6-fluoro-3-(2-pentoxypropan-2-yl)phenyl]-4-nitrobutanoate

ethyl 3-[5-chloro-2-ethoxy-6-fluoro-3-(2-pentoxypropan-2-yl)phenyl]-4-nitrobutanoate (PubChem CID 130254168) has the molecular formula C22H33ClFNO6 and a molecular weight of 461.96 g/mol. Its IUPAC name is ethyl 3-[5-chloro-2-ethoxy-6-fluoro-3-(2-pentoxypropan-2-yl)phenyl]-4-nitrobutanoate.

Molecular Properties

Compound Nameethyl 3-[5-chloro-2-ethoxy-6-fluoro-3-(2-pentoxypropan-2-yl)phenyl]-4-nitrobutanoate
PubChem CID130254168
Molecular FormulaC22H33ClFNO6
Molecular Weight461.96 g/mol
Exact Mass461.20
IUPAC Nameethyl 3-[5-chloro-2-ethoxy-6-fluoro-3-(2-pentoxypropan-2-yl)phenyl]-4-nitrobutanoate
SMILESCCCCCOC(C)(C)c1cc(Cl)c(F)c(C(CC(=O)OCC)C[N+](=O)[O-])c1OCC
InChIInChI=1S/C22H33ClFNO6/c1-6-9-10-11-31-22(4,5)16-13-17(23)20(24)19(21(16)30-8-3)15(14-25(27)28)12-18(26)29-7-2/h13,15H,6-12,14H2,1-5H3
InChIKeyLFIJGQJLKSMFAY-UHFFFAOYSA-N
XLogP5.63
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.96
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-chloro-2-ethoxy-6-fluoro-3-(2-pentoxypropan-2-yl)phenyl]-4-nitrobutanoate?
The IUPAC name of ethyl 3-[5-chloro-2-ethoxy-6-fluoro-3-(2-pentoxypropan-2-yl)phenyl]-4-nitrobutanoate (CID 130254168) is ethyl 3-[5-chloro-2-ethoxy-6-fluoro-3-(2-pentoxypropan-2-yl)phenyl]-4-nitrobutanoate.
What is the SMILES notation for ethyl 3-[5-chloro-2-ethoxy-6-fluoro-3-(2-pentoxypropan-2-yl)phenyl]-4-nitrobutanoate?
The canonical SMILES for ethyl 3-[5-chloro-2-ethoxy-6-fluoro-3-(2-pentoxypropan-2-yl)phenyl]-4-nitrobutanoate is CCCCCOC(C)(C)c1cc(Cl)c(F)c(C(CC(=O)OCC)C[N+](=O)[O-])c1OCC.
What is the InChIKey of ethyl 3-[5-chloro-2-ethoxy-6-fluoro-3-(2-pentoxypropan-2-yl)phenyl]-4-nitrobutanoate?
The InChIKey is LFIJGQJLKSMFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClFNO6/c1-6-9-10-11-31-22(4,5)16-13-17(23)20(24)19(21(16)30-8-3)15(14-25(27)28)12-18(26)29-7-2/h13,15H,6-12,14H2,1-5H3.
What are the key properties of ethyl 3-[5-chloro-2-ethoxy-6-fluoro-3-(2-pentoxypropan-2-yl)phenyl]-4-nitrobutanoate?
ethyl 3-[5-chloro-2-ethoxy-6-fluoro-3-(2-pentoxypropan-2-yl)phenyl]-4-nitrobutanoate has a molecular weight of 461.96 g/mol, XLogP of 5.63, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-chloro-2-ethoxy-6-fluoro-3-(2-pentoxypropan-2-yl)phenyl]-4-nitrobutanoate is sourced from PubChem (CID 130254168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).