[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

C21H18ClNO6 — CID 7844029

IUPAC[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)O[C@H](C)C(=O)Nc3cccc(Cl)c3)ccc12
InChIInChI=1S/C21H18ClNO6/c1-12-8-19(24)29-18-10-16(6-7-17(12)18)27-11-20(25)28-13(2)21(26)23-15-5-3-4-14(22)9-15/h3-10,13H,11H2,1-2H3,(H,23,26)/t13-/m1/s1
InChIKeyOZKBCXSZYUGAJO-CYBMUJFWSA-N
MW415.83 g/mol
LogP3.70
Rot. Bonds6

About [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 7844029) has the molecular formula C21H18ClNO6 and a molecular weight of 415.83 g/mol. Its IUPAC name is [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
PubChem CID7844029
Molecular FormulaC21H18ClNO6
Molecular Weight415.83 g/mol
Exact Mass415.08
IUPAC Name[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)O[C@H](C)C(=O)Nc3cccc(Cl)c3)ccc12
InChIInChI=1S/C21H18ClNO6/c1-12-8-19(24)29-18-10-16(6-7-17(12)18)27-11-20(25)28-13(2)21(26)23-15-5-3-4-14(22)9-15/h3-10,13H,11H2,1-2H3,(H,23,26)/t13-/m1/s1
InChIKeyOZKBCXSZYUGAJO-CYBMUJFWSA-N
XLogP3.70
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 53.70
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

[(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-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844131
[(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
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 8000726
(4-methyl-2-oxochromen-7-yl) 2-(3-acetamidophenoxy)acetate
CID 18870058
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108
N-(3-chlorophenyl)-2-(4-methyl-2-oxochromen-6-yl)oxyacetamide
CID 930250
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2-methylphenoxy)acetate
CID 2553969
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 7854995
N-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 2098370
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 11934407

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (CID 7844029) is [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is Cc1cc(=O)oc2cc(OCC(=O)O[C@H](C)C(=O)Nc3cccc(Cl)c3)ccc12.
What is the InChIKey of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is OZKBCXSZYUGAJO-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H18ClNO6/c1-12-8-19(24)29-18-10-16(6-7-17(12)18)27-11-20(25)28-13(2)21(26)23-15-5-3-4-14(22)9-15/h3-10,13H,11H2,1-2H3,(H,23,26)/t13-/m1/s1.
What are the key properties of [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 415.83 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 7844029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).