[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

C21H18FNO6 — CID 7844131

IUPAC[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)O[C@H](C)C(=O)Nc3ccccc3F)ccc12
InChIInChI=1S/C21H18FNO6/c1-12-9-19(24)29-18-10-14(7-8-15(12)18)27-11-20(25)28-13(2)21(26)23-17-6-4-3-5-16(17)22/h3-10,13H,11H2,1-2H3,(H,23,26)/t13-/m1/s1
InChIKeyKNKNYCRHMPHRJT-CYBMUJFWSA-N
MW399.37 g/mol
LogP3.19
Rot. Bonds6

About [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 7844131) has the molecular formula C21H18FNO6 and a molecular weight of 399.37 g/mol. Its IUPAC name is [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
PubChem CID7844131
Molecular FormulaC21H18FNO6
Molecular Weight399.37 g/mol
Exact Mass399.11
IUPAC Name[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)O[C@H](C)C(=O)Nc3ccccc3F)ccc12
InChIInChI=1S/C21H18FNO6/c1-12-9-19(24)29-18-10-14(7-8-15(12)18)27-11-20(25)28-13(2)21(26)23-17-6-4-3-5-16(17)22/h3-10,13H,11H2,1-2H3,(H,23,26)/t13-/m1/s1
InChIKeyKNKNYCRHMPHRJT-CYBMUJFWSA-N
XLogP3.19
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluorophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 863920
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844029
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 8858903
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846020
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2445277
[(2R)-1-amino-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844178
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108
2-(4-methyl-2-oxochromen-7-yl)oxy-N-(2-propan-2-ylphenyl)propanamide
CID 19191726
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 8858747
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 11934407
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-anilinophenoxy)acetate
CID 7149565
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate
CID 42968818

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (CID 7844131) is [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is Cc1cc(=O)oc2cc(OCC(=O)O[C@H](C)C(=O)Nc3ccccc3F)ccc12.
What is the InChIKey of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is KNKNYCRHMPHRJT-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H18FNO6/c1-12-9-19(24)29-18-10-14(7-8-15(12)18)27-11-20(25)28-13(2)21(26)23-17-6-4-3-5-16(17)22/h3-10,13H,11H2,1-2H3,(H,23,26)/t13-/m1/s1.
What are the key properties of [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 399.37 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 7844131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).