ethyl 6,8-difluoro-7-[4-(4-methoxyphenyl)butyl]-4-oxo-1H-quinoline-3-carboxylate

C23H23F2NO4 — CID 70459611

IUPACethyl 6,8-difluoro-7-[4-(4-methoxyphenyl)butyl]-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(F)c(CCCCc3ccc(OC)cc3)c(F)cc2c1=O
InChIInChI=1S/C23H23F2NO4/c1-3-30-23(28)18-13-26-21-17(22(18)27)12-19(24)16(20(21)25)7-5-4-6-14-8-10-15(29-2)11-9-14/h8-13H,3-7H2,1-2H3,(H,26,27)
InChIKeyLDIUBXRURVFIHX-UHFFFAOYSA-N
MW415.44 g/mol
LogP4.56
Rot. Bonds8

About ethyl 6,8-difluoro-7-[4-(4-methoxyphenyl)butyl]-4-oxo-1H-quinoline-3-carboxylate

ethyl 6,8-difluoro-7-[4-(4-methoxyphenyl)butyl]-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 70459611) has the molecular formula C23H23F2NO4 and a molecular weight of 415.44 g/mol. Its IUPAC name is ethyl 6,8-difluoro-7-[4-(4-methoxyphenyl)butyl]-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,8-difluoro-7-[4-(4-methoxyphenyl)butyl]-4-oxo-1H-quinoline-3-carboxylate
PubChem CID70459611
Molecular FormulaC23H23F2NO4
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Nameethyl 6,8-difluoro-7-[4-(4-methoxyphenyl)butyl]-4-oxo-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(F)c(CCCCc3ccc(OC)cc3)c(F)cc2c1=O
InChIInChI=1S/C23H23F2NO4/c1-3-30-23(28)18-13-26-21-17(22(18)27)12-19(24)16(20(21)25)7-5-4-6-14-8-10-15(29-2)11-9-14/h8-13H,3-7H2,1-2H3,(H,26,27)
InChIKeyLDIUBXRURVFIHX-UHFFFAOYSA-N
XLogP4.56
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 8-fluoro-6-[(4-methoxyphenyl)methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 69129154
ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733854
ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 23359023
ethyl 8-methoxy-4-oxo-6-phenylmethoxy-1H-quinoline-3-carboxylate
CID 19914495
ethyl 7,8-dimethoxy-4-oxo-1H-quinoline-3-carboxylate
CID 86732817
ethyl 6-fluoro-4-oxo-8-phenylmethoxy-1H-quinoline-3-carboxylate
CID 10382679
1-(chloromethyl)-4-methoxybenzene;5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid;ethyl 5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylate;ethyl 5,8-difluoro-4-oxo-1H-quinoline-3-carboxylate
CID 158803760
ethyl 8-hydroxy-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 15675226
CID 89301109
CID 89301109
ethyl 8-fluoro-6-(2-hydroxyethylsulfanyl)-4-oxo-1H-quinoline-3-carboxylate
CID 18698543
ethyl 6-[(2-fluorophenyl)methyl]-4-oxo-1H-quinoline-3-carboxylate
CID 118578466
3-acetyl-6,7,8-trifluoro-1H-quinolin-4-one
CID 59457959

Frequently Asked Questions

What is the IUPAC name of ethyl 6,8-difluoro-7-[4-(4-methoxyphenyl)butyl]-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 6,8-difluoro-7-[4-(4-methoxyphenyl)butyl]-4-oxo-1H-quinoline-3-carboxylate (CID 70459611) is ethyl 6,8-difluoro-7-[4-(4-methoxyphenyl)butyl]-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,8-difluoro-7-[4-(4-methoxyphenyl)butyl]-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 6,8-difluoro-7-[4-(4-methoxyphenyl)butyl]-4-oxo-1H-quinoline-3-carboxylate is CCOC(=O)c1c[nH]c2c(F)c(CCCCc3ccc(OC)cc3)c(F)cc2c1=O.
What is the InChIKey of ethyl 6,8-difluoro-7-[4-(4-methoxyphenyl)butyl]-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is LDIUBXRURVFIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2NO4/c1-3-30-23(28)18-13-26-21-17(22(18)27)12-19(24)16(20(21)25)7-5-4-6-14-8-10-15(29-2)11-9-14/h8-13H,3-7H2,1-2H3,(H,26,27).
What are the key properties of ethyl 6,8-difluoro-7-[4-(4-methoxyphenyl)butyl]-4-oxo-1H-quinoline-3-carboxylate?
ethyl 6,8-difluoro-7-[4-(4-methoxyphenyl)butyl]-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 415.44 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,8-difluoro-7-[4-(4-methoxyphenyl)butyl]-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 70459611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).