1-[(4-fluorophenyl)methyl]-6-(3-methoxy-3-oxopropanoyl)-4-oxoquinoline-3-carboxylic acid;yttrium

C21H16FNO6Y — CID 91865856

IUPAC1-[(4-fluorophenyl)methyl]-6-(3-methoxy-3-oxopropanoyl)-4-oxoquinoline-3-carboxylic acid;yttrium
SMILESCOC(=O)CC(=O)c1ccc2c(c1)c(=O)c(C(=O)O)cn2Cc1ccc(F)cc1.[Y]
InChIInChI=1S/C21H16FNO6.Y/c1-29-19(25)9-18(24)13-4-7-17-15(8-13)20(26)16(21(27)28)11-23(17)10-12-2-5-14(22)6-3-12;/h2-8,11H,9-10H2,1H3,(H,27,28);
InChIKeyDGHJJRZITFRMJW-UHFFFAOYSA-N
MW486.26 g/mol
LogP2.63
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-6-(3-methoxy-3-oxopropanoyl)-4-oxoquinoline-3-carboxylic acid;yttrium

1-[(4-fluorophenyl)methyl]-6-(3-methoxy-3-oxopropanoyl)-4-oxoquinoline-3-carboxylic acid;yttrium (PubChem CID 91865856) has the molecular formula C21H16FNO6Y and a molecular weight of 486.26 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-6-(3-methoxy-3-oxopropanoyl)-4-oxoquinoline-3-carboxylic acid;yttrium.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-6-(3-methoxy-3-oxopropanoyl)-4-oxoquinoline-3-carboxylic acid;yttrium
PubChem CID91865856
Molecular FormulaC21H16FNO6Y
Molecular Weight486.26 g/mol
Exact Mass486.00
IUPAC Name1-[(4-fluorophenyl)methyl]-6-(3-methoxy-3-oxopropanoyl)-4-oxoquinoline-3-carboxylic acid;yttrium
SMILESCOC(=O)CC(=O)c1ccc2c(c1)c(=O)c(C(=O)O)cn2Cc1ccc(F)cc1.[Y]
InChIInChI=1S/C21H16FNO6.Y/c1-29-19(25)9-18(24)13-4-7-17-15(8-13)20(26)16(21(27)28)11-23(17)10-12-2-5-14(22)6-3-12;/h2-8,11H,9-10H2,1H3,(H,27,28);
InChIKeyDGHJJRZITFRMJW-UHFFFAOYSA-N
XLogP2.63
TPSA102.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.26
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-(4-ethoxy-3,4-dioxobutanoyl)-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-6-yl]-2,4-dioxobutanoate
CID 91936272
6-bromo-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 94674258
6-amino-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 118706084
6-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-1-[(4-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 71595933
1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3-(4-methoxybenzoyl)quinolin-4-one
CID 20864617
6,7-difluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771935
6-chloro-1-[(4-fluorophenyl)methyl]-3-(pyridine-4-carbonyl)quinolin-4-one
CID 52998470
6-fluoro-4-oxo-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]quinoline-3-carboxylic acid
CID 56771912
6-methoxy-3-(4-methoxybenzoyl)-1-[(4-methoxyphenyl)methyl]quinolin-4-one
CID 20864686
6-fluoro-1-[(4-methylphenyl)methyl]-4-oxoquinoline-3-carbohydrazide
CID 97032790
1-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]ethanone
CID 11580237
8-(4-ethylbenzoyl)-6-[(4-fluorophenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one
CID 2136450

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-6-(3-methoxy-3-oxopropanoyl)-4-oxoquinoline-3-carboxylic acid;yttrium?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-6-(3-methoxy-3-oxopropanoyl)-4-oxoquinoline-3-carboxylic acid;yttrium (CID 91865856) is 1-[(4-fluorophenyl)methyl]-6-(3-methoxy-3-oxopropanoyl)-4-oxoquinoline-3-carboxylic acid;yttrium.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-6-(3-methoxy-3-oxopropanoyl)-4-oxoquinoline-3-carboxylic acid;yttrium?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-6-(3-methoxy-3-oxopropanoyl)-4-oxoquinoline-3-carboxylic acid;yttrium is COC(=O)CC(=O)c1ccc2c(c1)c(=O)c(C(=O)O)cn2Cc1ccc(F)cc1.[Y].
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-6-(3-methoxy-3-oxopropanoyl)-4-oxoquinoline-3-carboxylic acid;yttrium?
The InChIKey is DGHJJRZITFRMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO6.Y/c1-29-19(25)9-18(24)13-4-7-17-15(8-13)20(26)16(21(27)28)11-23(17)10-12-2-5-14(22)6-3-12;/h2-8,11H,9-10H2,1H3,(H,27,28);.
What are the key properties of 1-[(4-fluorophenyl)methyl]-6-(3-methoxy-3-oxopropanoyl)-4-oxoquinoline-3-carboxylic acid;yttrium?
1-[(4-fluorophenyl)methyl]-6-(3-methoxy-3-oxopropanoyl)-4-oxoquinoline-3-carboxylic acid;yttrium has a molecular weight of 486.26 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-6-(3-methoxy-3-oxopropanoyl)-4-oxoquinoline-3-carboxylic acid;yttrium is sourced from PubChem (CID 91865856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).