methyl 2-(7,8-difluoro-2-oxo-1H-quinolin-4-yl)propanoate

C13H11F2NO3 — CID 165461425

IUPACmethyl 2-(7,8-difluoro-2-oxo-1H-quinolin-4-yl)propanoate
SMILESCOC(=O)C(C)c1cc(=O)[nH]c2c(F)c(F)ccc12
InChIInChI=1S/C13H11F2NO3/c1-6(13(18)19-2)8-5-10(17)16-12-7(8)3-4-9(14)11(12)15/h3-6H,1-2H3,(H,16,17)
InChIKeyIBGPXIXPNMTDAV-UHFFFAOYSA-N
MW267.23 g/mol
LogP2.08
Rot. Bonds2

About methyl 2-(7,8-difluoro-2-oxo-1H-quinolin-4-yl)propanoate

methyl 2-(7,8-difluoro-2-oxo-1H-quinolin-4-yl)propanoate (PubChem CID 165461425) has the molecular formula C13H11F2NO3 and a molecular weight of 267.23 g/mol. Its IUPAC name is methyl 2-(7,8-difluoro-2-oxo-1H-quinolin-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(7,8-difluoro-2-oxo-1H-quinolin-4-yl)propanoate
PubChem CID165461425
Molecular FormulaC13H11F2NO3
Molecular Weight267.23 g/mol
Exact Mass267.07
IUPAC Namemethyl 2-(7,8-difluoro-2-oxo-1H-quinolin-4-yl)propanoate
SMILESCOC(=O)C(C)c1cc(=O)[nH]c2c(F)c(F)ccc12
InChIInChI=1S/C13H11F2NO3/c1-6(13(18)19-2)8-5-10(17)16-12-7(8)3-4-9(14)11(12)15/h3-6H,1-2H3,(H,16,17)
InChIKeyIBGPXIXPNMTDAV-UHFFFAOYSA-N
XLogP2.08
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-Oxo-1,2-dihydroquinolin-4-yl)acetic acid
CID 4737735
Methyl 2-(2-oxo-1,2-dihydroquinolin-4-yl)acetate
CID 13548560
Methyl 2-oxo-1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 18333017
Sodium 6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 126796897
Methyl 2-(3-fluorophenyl)-1,4-dihydroquinoline-3-carboxylate
CID 164676604
Ethyl 2-oxo-1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 15190849
methyl 4-(2-oxo-1H-quinolin-4-yl)butanoate
CID 19379674
alpha-(1,2-Dihydro-2-oxoquinol-4-yl)propionic acid
CID 20375604
Ethyl (1-methyl-2-oxo-1,2-dihydro-4-quinolinyl)acetate
CID 269189
7-Fluoro-2-oxo-1,2-dihydro-4-quinolineacetic acid
CID 14624968
methyl 2-(7-fluoro-2-oxo-1H-quinolin-4-yl)acetate
CID 14624969
methyl 10-oxo-10-[[2-oxo-4-(trifluoromethyl)-1H-quinolin-6-yl]amino]decanoate
CID 16037557

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7,8-difluoro-2-oxo-1H-quinolin-4-yl)propanoate?
The IUPAC name of methyl 2-(7,8-difluoro-2-oxo-1H-quinolin-4-yl)propanoate (CID 165461425) is methyl 2-(7,8-difluoro-2-oxo-1H-quinolin-4-yl)propanoate.
What is the SMILES notation for methyl 2-(7,8-difluoro-2-oxo-1H-quinolin-4-yl)propanoate?
The canonical SMILES for methyl 2-(7,8-difluoro-2-oxo-1H-quinolin-4-yl)propanoate is COC(=O)C(C)c1cc(=O)[nH]c2c(F)c(F)ccc12.
What is the InChIKey of methyl 2-(7,8-difluoro-2-oxo-1H-quinolin-4-yl)propanoate?
The InChIKey is IBGPXIXPNMTDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO3/c1-6(13(18)19-2)8-5-10(17)16-12-7(8)3-4-9(14)11(12)15/h3-6H,1-2H3,(H,16,17).
What are the key properties of methyl 2-(7,8-difluoro-2-oxo-1H-quinolin-4-yl)propanoate?
methyl 2-(7,8-difluoro-2-oxo-1H-quinolin-4-yl)propanoate has a molecular weight of 267.23 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7,8-difluoro-2-oxo-1H-quinolin-4-yl)propanoate is sourced from PubChem (CID 165461425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).