ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-2,4-dioxobutanoate

C28H24FNO9 — CID 91936272

IUPACethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1ccc2c(c1)c(=O)c(C(=O)CC(=O)C(=O)OCC)cn2Cc1ccc(F)cc1
InChIInChI=1S/C28H24FNO9/c1-3-38-27(36)24(33)12-22(31)17-7-10-21-19(11-17)26(35)20(23(32)13-25(34)28(37)39-4-2)15-30(21)14-16-5-8-18(29)9-6-16/h5-11,15H,3-4,12-14H2,1-2H3
InChIKeyBLUWEGIFNAEAKR-UHFFFAOYSA-N
MW537.50 g/mol
LogP2.60
Rot. Bonds12

About ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-2,4-dioxobutanoate

ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-2,4-dioxobutanoate (PubChem CID 91936272) has the molecular formula C28H24FNO9 and a molecular weight of 537.50 g/mol. Its IUPAC name is ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-2,4-dioxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-2,4-dioxobutanoate
PubChem CID91936272
Molecular FormulaC28H24FNO9
Molecular Weight537.50 g/mol
Exact Mass537.14
IUPAC Nameethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-2,4-dioxobutanoate
SMILESCCOC(=O)C(=O)CC(=O)c1ccc2c(c1)c(=O)c(C(=O)CC(=O)C(=O)OCC)cn2Cc1ccc(F)cc1
InChIInChI=1S/C28H24FNO9/c1-3-38-27(36)24(33)12-22(31)17-7-10-21-19(11-17)26(35)20(23(32)13-25(34)28(37)39-4-2)15-30(21)14-16-5-8-18(29)9-6-16/h5-11,15H,3-4,12-14H2,1-2H3
InChIKeyBLUWEGIFNAEAKR-UHFFFAOYSA-N
XLogP2.60
TPSA142.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.50
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-2,4-dioxobutanoate with MolForge

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Related Compounds

1-[(4-fluorophenyl)methyl]-6-(3-methoxy-3-oxopropanoyl)-4-oxoquinoline-3-carboxylic acid;yttrium
CID 91865856
6-fluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carbohydrazide
CID 97032790
6-amino-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 118706084
ethyl 1-[(4-fluorophenyl)methyl]-4-oxo-6-(pyrrolidine-2-carbonylamino)quinoline-3-carboxylate
CID 110189080
6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 94674258
8-(4-ethylbenzoyl)-6-[(4-fluorophenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one
CID 2136450
ethyl 1-[(3-bromophenyl)methyl]-6-fluoro-4-oxoquinoline-3-carboxylate
CID 94674240
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 122188100
1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3-(4-methoxybenzoyl)quinolin-4-one
CID 20864617
6-chloro-1-[(4-fluorophenyl)methyl]-3-(pyridine-4-carbonyl)quinolin-4-one
CID 52998470
6-methoxy-3-(4-methoxybenzoyl)-1-[(4-methoxyphenyl)methyl]quinolin-4-one
CID 20864686
ethyl 4-[(1-ethyl-6-fluoro-4-oxoquinoline-3-carbonyl)amino]benzoate
CID 39850939

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-2,4-dioxobutanoate?
The IUPAC name of ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-2,4-dioxobutanoate (CID 91936272) is ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-2,4-dioxobutanoate.
What is the SMILES notation for ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-2,4-dioxobutanoate?
The canonical SMILES for ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-2,4-dioxobutanoate is CCOC(=O)C(=O)CC(=O)c1ccc2c(c1)c(=O)c(C(=O)CC(=O)C(=O)OCC)cn2Cc1ccc(F)cc1.
What is the InChIKey of ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-2,4-dioxobutanoate?
The InChIKey is BLUWEGIFNAEAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FNO9/c1-3-38-27(36)24(33)12-22(31)17-7-10-21-19(11-17)26(35)20(23(32)13-25(34)28(37)39-4-2)15-30(21)14-16-5-8-18(29)9-6-16/h5-11,15H,3-4,12-14H2,1-2H3.
What are the key properties of ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-2,4-dioxobutanoate?
ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-2,4-dioxobutanoate has a molecular weight of 537.50 g/mol, XLogP of 2.60, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-2,4-dioxobutanoate is sourced from PubChem (CID 91936272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).