(2-chloroquinolin-3-yl)methyl 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate

C25H18ClFN2O4 — CID 29395849

IUPAC(2-chloroquinolin-3-yl)methyl 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
SMILESO=C(COc1ccccc1C(=O)OCc1cc2ccccc2nc1Cl)Nc1ccccc1F
InChIInChI=1S/C25H18ClFN2O4/c26-24-17(13-16-7-1-4-10-20(16)29-24)14-33-25(31)18-8-2-6-12-22(18)32-15-23(30)28-21-11-5-3-9-19(21)27/h1-13H,14-15H2,(H,28,30)
InChIKeyXBVRQAMBLPBBTF-UHFFFAOYSA-N
MW464.88 g/mol
LogP5.40
Rot. Bonds7

About (2-chloroquinolin-3-yl)methyl 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate

(2-chloroquinolin-3-yl)methyl 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate (PubChem CID 29395849) has the molecular formula C25H18ClFN2O4 and a molecular weight of 464.88 g/mol. Its IUPAC name is (2-chloroquinolin-3-yl)methyl 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name(2-chloroquinolin-3-yl)methyl 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
PubChem CID29395849
Molecular FormulaC25H18ClFN2O4
Molecular Weight464.88 g/mol
Exact Mass464.09
IUPAC Name(2-chloroquinolin-3-yl)methyl 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
SMILESO=C(COc1ccccc1C(=O)OCc1cc2ccccc2nc1Cl)Nc1ccccc1F
InChIInChI=1S/C25H18ClFN2O4/c26-24-17(13-16-7-1-4-10-20(16)29-24)14-33-25(31)18-8-2-6-12-22(18)32-15-23(30)28-21-11-5-3-9-19(21)27/h1-13H,14-15H2,(H,28,30)
InChIKeyXBVRQAMBLPBBTF-UHFFFAOYSA-N
XLogP5.40
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.88
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
CID 33395881
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 2353347
[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
CID 31700030
2-(4-methoxyphenyl)ethyl 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
CID 30052455
N-(6-chloroquinolin-8-yl)-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide
CID 43052391
ethyl 2-[2-(2-chloro-4-fluoroanilino)-2-oxoethoxy]benzoate
CID 7694748
N-(4-chloro-2-fluorophenyl)-2-(2-fluorophenoxy)acetamide
CID 7961385
N-(2,4-difluorophenyl)-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide
CID 26360256
ethyl 4-ethyl-6-[[2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42899192
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
CID 43023216
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate
CID 42970641
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide
CID 26066103

Frequently Asked Questions

What is the IUPAC name of (2-chloroquinolin-3-yl)methyl 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate?
The IUPAC name of (2-chloroquinolin-3-yl)methyl 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate (CID 29395849) is (2-chloroquinolin-3-yl)methyl 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate.
What is the SMILES notation for (2-chloroquinolin-3-yl)methyl 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate?
The canonical SMILES for (2-chloroquinolin-3-yl)methyl 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate is O=C(COc1ccccc1C(=O)OCc1cc2ccccc2nc1Cl)Nc1ccccc1F.
What is the InChIKey of (2-chloroquinolin-3-yl)methyl 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate?
The InChIKey is XBVRQAMBLPBBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN2O4/c26-24-17(13-16-7-1-4-10-20(16)29-24)14-33-25(31)18-8-2-6-12-22(18)32-15-23(30)28-21-11-5-3-9-19(21)27/h1-13H,14-15H2,(H,28,30).
What are the key properties of (2-chloroquinolin-3-yl)methyl 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate?
(2-chloroquinolin-3-yl)methyl 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate has a molecular weight of 464.88 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroquinolin-3-yl)methyl 2-[2-(2-fluoroanilino)-2-oxoethoxy]benzoate is sourced from PubChem (CID 29395849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).