ethyl 6-fluoro-1-[4-(methoxymethoxy)-2-methylphenyl]-4-oxo-7-(3-trityloxyprop-1-en-2-yl)quinoline-3-carboxylate

C43H38FNO6 — CID 14883325

IUPACethyl 6-fluoro-1-[4-(methoxymethoxy)-2-methylphenyl]-4-oxo-7-(3-trityloxyprop-1-en-2-yl)quinoline-3-carboxylate
SMILESC=C(COC(c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2c(cc1F)c(=O)c(C(=O)OCC)cn2-c1ccc(OCOC)cc1C
InChIInChI=1S/C43H38FNO6/c1-5-49-42(47)37-26-45(39-22-21-34(23-29(39)2)50-28-48-4)40-25-35(38(44)24-36(40)41(37)46)30(3)27-51-43(31-15-9-6-10-16-31,32-17-11-7-12-18-32)33-19-13-8-14-20-33/h6-26H,3,5,27-28H2,1-2,4H3
InChIKeyDFINIEPPFGZISM-UHFFFAOYSA-N
MW683.78 g/mol
LogP8.62
Rot. Bonds13

About ethyl 6-fluoro-1-[4-(methoxymethoxy)-2-methylphenyl]-4-oxo-7-(3-trityloxyprop-1-en-2-yl)quinoline-3-carboxylate

ethyl 6-fluoro-1-[4-(methoxymethoxy)-2-methylphenyl]-4-oxo-7-(3-trityloxyprop-1-en-2-yl)quinoline-3-carboxylate (PubChem CID 14883325) has the molecular formula C43H38FNO6 and a molecular weight of 683.78 g/mol. Its IUPAC name is ethyl 6-fluoro-1-[4-(methoxymethoxy)-2-methylphenyl]-4-oxo-7-(3-trityloxyprop-1-en-2-yl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-1-[4-(methoxymethoxy)-2-methylphenyl]-4-oxo-7-(3-trityloxyprop-1-en-2-yl)quinoline-3-carboxylate
PubChem CID14883325
Molecular FormulaC43H38FNO6
Molecular Weight683.78 g/mol
Exact Mass683.27
IUPAC Nameethyl 6-fluoro-1-[4-(methoxymethoxy)-2-methylphenyl]-4-oxo-7-(3-trityloxyprop-1-en-2-yl)quinoline-3-carboxylate
SMILESC=C(COC(c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2c(cc1F)c(=O)c(C(=O)OCC)cn2-c1ccc(OCOC)cc1C
InChIInChI=1S/C43H38FNO6/c1-5-49-42(47)37-26-45(39-22-21-34(23-29(39)2)50-28-48-4)40-25-35(38(44)24-36(40)41(37)46)30(3)27-51-43(31-15-9-6-10-16-31,32-17-11-7-12-18-32)33-19-13-8-14-20-33/h6-26H,3,5,27-28H2,1-2,4H3
InChIKeyDFINIEPPFGZISM-UHFFFAOYSA-N
XLogP8.62
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.78
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze ethyl 6-fluoro-1-[4-(methoxymethoxy)-2-methylphenyl]-4-oxo-7-(3-trityloxyprop-1-en-2-yl)quinoline-3-carboxylate with MolForge

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Related Compounds

benzyl 6-fluoro-1-[4-(methoxymethoxy)phenyl]-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 154061627
ethyl 7-acetyl-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylate
CID 70395461
ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 23359023
ethyl 1-amino-6-ethoxy-4-oxoquinoline-3-carboxylate
CID 10850045
ethyl 1-cyclopropyl-6-fluoro-7-(3-hydroxyprop-1-en-2-yl)-4-oxoquinoline-3-carboxylate
CID 11724246
ethyl 6,7-difluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylate
CID 11823896
ethane;ethyl 7-fluoro-4-oxo-6-phosphanyl-1-(4-phosphanyloxyphenyl)quinoline-3-carboxylate
CID 142119745
ethyl 1-(2,4-difluoro-5-nitrophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 15860364
diethyl 2-(3-ethoxycarbonyl-6,8-difluoro-4-oxo-1-phenylquinolin-7-yl)propanedioate
CID 22167213
ethyl 10,11-difluoro-14-oxo-5-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate
CID 11661700
ethyl 1-(1,3-benzothiazol-2-yl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 10938318
ethyl 1-cyclopropyl-6-fluoro-8-methoxy-7-(2-methoxy-2-oxo-1,1-diphenylethyl)-4-oxoquinoline-3-carboxylate
CID 54148077

Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-1-[4-(methoxymethoxy)-2-methylphenyl]-4-oxo-7-(3-trityloxyprop-1-en-2-yl)quinoline-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-1-[4-(methoxymethoxy)-2-methylphenyl]-4-oxo-7-(3-trityloxyprop-1-en-2-yl)quinoline-3-carboxylate (CID 14883325) is ethyl 6-fluoro-1-[4-(methoxymethoxy)-2-methylphenyl]-4-oxo-7-(3-trityloxyprop-1-en-2-yl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-1-[4-(methoxymethoxy)-2-methylphenyl]-4-oxo-7-(3-trityloxyprop-1-en-2-yl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-1-[4-(methoxymethoxy)-2-methylphenyl]-4-oxo-7-(3-trityloxyprop-1-en-2-yl)quinoline-3-carboxylate is C=C(COC(c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2c(cc1F)c(=O)c(C(=O)OCC)cn2-c1ccc(OCOC)cc1C.
What is the InChIKey of ethyl 6-fluoro-1-[4-(methoxymethoxy)-2-methylphenyl]-4-oxo-7-(3-trityloxyprop-1-en-2-yl)quinoline-3-carboxylate?
The InChIKey is DFINIEPPFGZISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38FNO6/c1-5-49-42(47)37-26-45(39-22-21-34(23-29(39)2)50-28-48-4)40-25-35(38(44)24-36(40)41(37)46)30(3)27-51-43(31-15-9-6-10-16-31,32-17-11-7-12-18-32)33-19-13-8-14-20-33/h6-26H,3,5,27-28H2,1-2,4H3.
What are the key properties of ethyl 6-fluoro-1-[4-(methoxymethoxy)-2-methylphenyl]-4-oxo-7-(3-trityloxyprop-1-en-2-yl)quinoline-3-carboxylate?
ethyl 6-fluoro-1-[4-(methoxymethoxy)-2-methylphenyl]-4-oxo-7-(3-trityloxyprop-1-en-2-yl)quinoline-3-carboxylate has a molecular weight of 683.78 g/mol, XLogP of 8.62, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-1-[4-(methoxymethoxy)-2-methylphenyl]-4-oxo-7-(3-trityloxyprop-1-en-2-yl)quinoline-3-carboxylate is sourced from PubChem (CID 14883325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).