carbon dioxide;4-(7,8-difluoro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobutanoic acid

C15H11F2NO7 — CID 157185155

IUPACcarbon dioxide;4-(7,8-difluoro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobutanoic acid
SMILESCn1c(=O)c(C(=O)CCC(=O)O)c(O)c2ccc(F)c(F)c21.O=C=O
InChIInChI=1S/C14H11F2NO5.CO2/c1-17-12-6(2-3-7(15)11(12)16)13(21)10(14(17)22)8(18)4-5-9(19)20;2-1-3/h2-3,21H,4-5H2,1H3,(H,19,20);
InChIKeyAPANCJPWKAKGIW-UHFFFAOYSA-N
MW355.25 g/mol
LogP0.99
Rot. Bonds4

About carbon dioxide;4-(7,8-difluoro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobutanoic acid

carbon dioxide;4-(7,8-difluoro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobutanoic acid (PubChem CID 157185155) has the molecular formula C15H11F2NO7 and a molecular weight of 355.25 g/mol. Its IUPAC name is carbon dioxide;4-(7,8-difluoro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Namecarbon dioxide;4-(7,8-difluoro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobutanoic acid
PubChem CID157185155
Molecular FormulaC15H11F2NO7
Molecular Weight355.25 g/mol
Exact Mass355.05
IUPAC Namecarbon dioxide;4-(7,8-difluoro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobutanoic acid
SMILESCn1c(=O)c(C(=O)CCC(=O)O)c(O)c2ccc(F)c(F)c21.O=C=O
InChIInChI=1S/C14H11F2NO5.CO2/c1-17-12-6(2-3-7(15)11(12)16)13(21)10(14(17)22)8(18)4-5-9(19)20;2-1-3/h2-3,21H,4-5H2,1H3,(H,19,20);
InChIKeyAPANCJPWKAKGIW-UHFFFAOYSA-N
XLogP0.99
TPSA130.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[7-(2-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic acid
CID 157266952
4-[7-(2-chloro-3-fluorophenoxy)-4-hydroxy-1-methyl-2-oxoquinolin-3-yl]-4-oxobutanoic acid
CID 161384700
4-(4-hydroxy-1,6-dimethyl-2-oxo-1,8-naphthyridin-3-yl)-4-oxobutanoic acid
CID 58433027
4-(4-hydroxy-1-methyl-2-oxo-6-phenyl-1,8-naphthyridin-3-yl)-4-oxobutanoic acid
CID 54740912
4-hydroxy-1-methyl-3-(2,2,2-trifluoroacetyl)-[1]benzothiolo[3,2-h]quinolin-2-one
CID 166464994
2-[(6-cyano-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]acetic acid
CID 59340046
4-hydroxy-1-methyl-3-(3-morpholin-4-ylpropanoyl)quinolin-2-one
CID 163183627
2-[(4-hydroxy-1-methyl-2-oxo-7-phenylquinoline-3-carbonyl)amino]acetic acid
CID 54681700
2-[[7-(2-fluoro-3-methylphenoxy)-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 130217096
4-(4-chloro-3-fluoro-2-hydroxyphenyl)-4-oxobutanoic acid
CID 59192517
N-(2,4-dichlorophenyl)-4-hydroxy-N,1-dimethyl-2-oxo-8-(trifluoromethyl)quinoline-3-carboxamide
CID 54726307
3-[(3S)-3-amino-3-(4-chlorophenyl)propanoyl]-4-hydroxy-1-methylquinolin-2-one
CID 54747502

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-(7,8-difluoro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobutanoic acid?
The IUPAC name of carbon dioxide;4-(7,8-difluoro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobutanoic acid (CID 157185155) is carbon dioxide;4-(7,8-difluoro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobutanoic acid.
What is the SMILES notation for carbon dioxide;4-(7,8-difluoro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobutanoic acid?
The canonical SMILES for carbon dioxide;4-(7,8-difluoro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobutanoic acid is Cn1c(=O)c(C(=O)CCC(=O)O)c(O)c2ccc(F)c(F)c21.O=C=O.
What is the InChIKey of carbon dioxide;4-(7,8-difluoro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobutanoic acid?
The InChIKey is APANCJPWKAKGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO5.CO2/c1-17-12-6(2-3-7(15)11(12)16)13(21)10(14(17)22)8(18)4-5-9(19)20;2-1-3/h2-3,21H,4-5H2,1H3,(H,19,20);.
What are the key properties of carbon dioxide;4-(7,8-difluoro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobutanoic acid?
carbon dioxide;4-(7,8-difluoro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobutanoic acid has a molecular weight of 355.25 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;4-(7,8-difluoro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobutanoic acid is sourced from PubChem (CID 157185155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).