methyl (2R)-2-(2,4-difluorophenyl)-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]acetate

C22H22F2N2O5 — CID 97247312

IUPACmethyl (2R)-2-(2,4-difluorophenyl)-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]acetate
SMILESCOC(=O)[C@H](NC(=O)CCCOc1ccc2c(c1)CCC(=O)N2)c1ccc(F)cc1F
InChIInChI=1S/C22H22F2N2O5/c1-30-22(29)21(16-7-5-14(23)12-17(16)24)26-19(27)3-2-10-31-15-6-8-18-13(11-15)4-9-20(28)25-18/h5-8,11-12,21H,2-4,9-10H2,1H3,(H,25,28)(H,26,27)/t21-/m1/s1
InChIKeyHUVGSUOFASSXAN-OAQYLSRUSA-N
MW432.42 g/mol
LogP3.04
Rot. Bonds8

About methyl (2R)-2-(2,4-difluorophenyl)-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]acetate

methyl (2R)-2-(2,4-difluorophenyl)-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]acetate (PubChem CID 97247312) has the molecular formula C22H22F2N2O5 and a molecular weight of 432.42 g/mol. Its IUPAC name is methyl (2R)-2-(2,4-difluorophenyl)-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-(2,4-difluorophenyl)-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]acetate
PubChem CID97247312
Molecular FormulaC22H22F2N2O5
Molecular Weight432.42 g/mol
Exact Mass432.15
IUPAC Namemethyl (2R)-2-(2,4-difluorophenyl)-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]acetate
SMILESCOC(=O)[C@H](NC(=O)CCCOc1ccc2c(c1)CCC(=O)N2)c1ccc(F)cc1F
InChIInChI=1S/C22H22F2N2O5/c1-30-22(29)21(16-7-5-14(23)12-17(16)24)26-19(27)3-2-10-31-15-6-8-18-13(11-15)4-9-20(28)25-18/h5-8,11-12,21H,2-4,9-10H2,1H3,(H,25,28)(H,26,27)/t21-/m1/s1
InChIKeyHUVGSUOFASSXAN-OAQYLSRUSA-N
XLogP3.04
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (2R)-2-(2,4-difluorophenyl)-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]acetate with MolForge

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Launch Full Analysis

Related Compounds

3-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]butanoic acid
CID 119221434
N-hydroxy-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 86580849
methyl 4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate
CID 13109798
methyl 2-amino-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoate
CID 63039322
N-[(1R)-2-hydroxy-1-phenylethyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 97254517
5-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]pentanehydrazide
CID 63576665
N-(2-amino-1-cyclopropylethyl)-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide;hydrochloride
CID 119615003
N-[2-(methylamino)ethyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide;hydrochloride
CID 119501892
N-[[1-(4-fluorophenyl)cyclopentyl]methyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 55781156
6-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethoxy]-3,4-dihydro-1H-quinolin-2-one
CID 109403426
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanamide
CID 55678506
2-methyl-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]butanoic acid
CID 119199653

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(2,4-difluorophenyl)-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]acetate?
The IUPAC name of methyl (2R)-2-(2,4-difluorophenyl)-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]acetate (CID 97247312) is methyl (2R)-2-(2,4-difluorophenyl)-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]acetate.
What is the SMILES notation for methyl (2R)-2-(2,4-difluorophenyl)-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]acetate?
The canonical SMILES for methyl (2R)-2-(2,4-difluorophenyl)-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]acetate is COC(=O)[C@H](NC(=O)CCCOc1ccc2c(c1)CCC(=O)N2)c1ccc(F)cc1F.
What is the InChIKey of methyl (2R)-2-(2,4-difluorophenyl)-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]acetate?
The InChIKey is HUVGSUOFASSXAN-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H22F2N2O5/c1-30-22(29)21(16-7-5-14(23)12-17(16)24)26-19(27)3-2-10-31-15-6-8-18-13(11-15)4-9-20(28)25-18/h5-8,11-12,21H,2-4,9-10H2,1H3,(H,25,28)(H,26,27)/t21-/m1/s1.
What are the key properties of methyl (2R)-2-(2,4-difluorophenyl)-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]acetate?
methyl (2R)-2-(2,4-difluorophenyl)-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]acetate has a molecular weight of 432.42 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(2,4-difluorophenyl)-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]acetate is sourced from PubChem (CID 97247312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).