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'}

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

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Related Compounds

CID 854165
CID 854165
CID 9817544
CID 9817544
CID 5140913
CID 5140913
CID 947929
CID 947929
CID 535415
CID 535415
CID 947969
CID 947969
CID 751784
CID 751784
CID 1532099
CID 1532099
CID 1479570
CID 1479570
CID 1904773
CID 1904773
CID 2733972
CID 2733972
CID 707160
CID 707160

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).