[(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate

C20H15F2NO5 — CID 8789445

IUPAC[(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
SMILESC[C@H](OC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H15F2NO5/c1-11(18(25)12-6-8-13(9-7-12)28-20(21)22)27-19(26)15-10-17(24)23-16-5-3-2-4-14(15)16/h2-11,20H,1H3,(H,23,24)/t11-/m0/s1
InChIKeyGETMDLHHAHZBRB-NSHDSACASA-N
MW387.34 g/mol
LogP3.56
Rot. Bonds6

About [(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate

[(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate (PubChem CID 8789445) has the molecular formula C20H15F2NO5 and a molecular weight of 387.34 g/mol. Its IUPAC name is [(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
PubChem CID8789445
Molecular FormulaC20H15F2NO5
Molecular Weight387.34 g/mol
Exact Mass387.09
IUPAC Name[(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
SMILESC[C@H](OC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C20H15F2NO5/c1-11(18(25)12-6-8-13(9-7-12)28-20(21)22)27-19(26)15-10-17(24)23-16-5-3-2-4-14(15)16/h2-11,20H,1H3,(H,23,24)/t11-/m0/s1
InChIKeyGETMDLHHAHZBRB-NSHDSACASA-N
XLogP3.56
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 7761801
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 42901295
(1-anilino-1-oxopropan-2-yl) 2-oxo-1H-quinoline-4-carboxylate
CID 16529843
[1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 42901293
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 7761837
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 8789505
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 26008623
[1-(benzylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 17409936
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 55525859
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 71943605
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 16529842
[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16521495

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate?
The IUPAC name of [(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate (CID 8789445) is [(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate.
What is the SMILES notation for [(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate?
The canonical SMILES for [(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate is C[C@H](OC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of [(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate?
The InChIKey is GETMDLHHAHZBRB-NSHDSACASA-N. The full InChI is InChI=1S/C20H15F2NO5/c1-11(18(25)12-6-8-13(9-7-12)28-20(21)22)27-19(26)15-10-17(24)23-16-5-3-2-4-14(15)16/h2-11,20H,1H3,(H,23,24)/t11-/m0/s1.
What are the key properties of [(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate?
[(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate has a molecular weight of 387.34 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate is sourced from PubChem (CID 8789445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).