ethyl 1-[(2S)-1-butoxypropan-2-yl]-6,7,8-trifluoro-2-formyl-4-oxoquinoline-3-carboxylate

C20H22F3NO5 — CID 89213297

IUPACethyl 1-[(2S)-1-butoxypropan-2-yl]-6,7,8-trifluoro-2-formyl-4-oxoquinoline-3-carboxylate
SMILESCCCCOC[C@H](C)n1c(C=O)c(C(=O)OCC)c(=O)c2cc(F)c(F)c(F)c21
InChIInChI=1S/C20H22F3NO5/c1-4-6-7-28-10-11(3)24-14(9-25)15(20(27)29-5-2)19(26)12-8-13(21)16(22)17(23)18(12)24/h8-9,11H,4-7,10H2,1-3H3/t11-/m0/s1
InChIKeySTJYZBXNLDFVKX-NSHDSACASA-N
MW413.39 g/mol
LogP3.79
Rot. Bonds9

About ethyl 1-[(2S)-1-butoxypropan-2-yl]-6,7,8-trifluoro-2-formyl-4-oxoquinoline-3-carboxylate

ethyl 1-[(2S)-1-butoxypropan-2-yl]-6,7,8-trifluoro-2-formyl-4-oxoquinoline-3-carboxylate (PubChem CID 89213297) has the molecular formula C20H22F3NO5 and a molecular weight of 413.39 g/mol. Its IUPAC name is ethyl 1-[(2S)-1-butoxypropan-2-yl]-6,7,8-trifluoro-2-formyl-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2S)-1-butoxypropan-2-yl]-6,7,8-trifluoro-2-formyl-4-oxoquinoline-3-carboxylate
PubChem CID89213297
Molecular FormulaC20H22F3NO5
Molecular Weight413.39 g/mol
Exact Mass413.15
IUPAC Nameethyl 1-[(2S)-1-butoxypropan-2-yl]-6,7,8-trifluoro-2-formyl-4-oxoquinoline-3-carboxylate
SMILESCCCCOC[C@H](C)n1c(C=O)c(C(=O)OCC)c(=O)c2cc(F)c(F)c(F)c21
InChIInChI=1S/C20H22F3NO5/c1-4-6-7-28-10-11(3)24-14(9-25)15(20(27)29-5-2)19(26)12-8-13(21)16(22)17(23)18(12)24/h8-9,11H,4-7,10H2,1-3H3/t11-/m0/s1
InChIKeySTJYZBXNLDFVKX-NSHDSACASA-N
XLogP3.79
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2S)-1-butoxypropan-2-yl]-6,7,8-trifluoro-2-formyl-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-[(2S)-1-butoxypropan-2-yl]-6,7,8-trifluoro-2-formyl-4-oxoquinoline-3-carboxylate (CID 89213297) is ethyl 1-[(2S)-1-butoxypropan-2-yl]-6,7,8-trifluoro-2-formyl-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2S)-1-butoxypropan-2-yl]-6,7,8-trifluoro-2-formyl-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-[(2S)-1-butoxypropan-2-yl]-6,7,8-trifluoro-2-formyl-4-oxoquinoline-3-carboxylate is CCCCOC[C@H](C)n1c(C=O)c(C(=O)OCC)c(=O)c2cc(F)c(F)c(F)c21.
What is the InChIKey of ethyl 1-[(2S)-1-butoxypropan-2-yl]-6,7,8-trifluoro-2-formyl-4-oxoquinoline-3-carboxylate?
The InChIKey is STJYZBXNLDFVKX-NSHDSACASA-N. The full InChI is InChI=1S/C20H22F3NO5/c1-4-6-7-28-10-11(3)24-14(9-25)15(20(27)29-5-2)19(26)12-8-13(21)16(22)17(23)18(12)24/h8-9,11H,4-7,10H2,1-3H3/t11-/m0/s1.
What are the key properties of ethyl 1-[(2S)-1-butoxypropan-2-yl]-6,7,8-trifluoro-2-formyl-4-oxoquinoline-3-carboxylate?
ethyl 1-[(2S)-1-butoxypropan-2-yl]-6,7,8-trifluoro-2-formyl-4-oxoquinoline-3-carboxylate has a molecular weight of 413.39 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2S)-1-butoxypropan-2-yl]-6,7,8-trifluoro-2-formyl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 89213297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).