[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

C22H21NO7 — CID 8858903

IUPAC[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCOc1cccc(NC(=O)[C@H](C)OC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1
InChIInChI=1S/C22H21NO7/c1-13-9-20(24)30-19-11-17(7-8-18(13)19)28-12-21(25)29-14(2)22(26)23-15-5-4-6-16(10-15)27-3/h4-11,14H,12H2,1-3H3,(H,23,26)/t14-/m0/s1
InChIKeyUCNHDEAGFRRASJ-AWEZNQCLSA-N
MW411.41 g/mol
LogP3.06
Rot. Bonds7

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

[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 8858903) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
PubChem CID8858903
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Name[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCOc1cccc(NC(=O)[C@H](C)OC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1
InChIInChI=1S/C22H21NO7/c1-13-9-20(24)30-19-11-17(7-8-18(13)19)28-12-21(25)29-14(2)22(26)23-15-5-4-6-16(10-15)27-3/h4-11,14H,12H2,1-3H3,(H,23,26)/t14-/m0/s1
InChIKeyUCNHDEAGFRRASJ-AWEZNQCLSA-N
XLogP3.06
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844029
(4-methyl-2-oxochromen-7-yl) 2-(3-acetamidophenoxy)acetate
CID 18870058
[(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
2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(3-methoxyphenyl)acetamide
CID 7699419
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108
(2,6-dimethoxyphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7934790
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7578295
(7-methoxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4857472
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 11934407
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844184

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (CID 8858903) is [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is COc1cccc(NC(=O)[C@H](C)OC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1.
What is the InChIKey of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is UCNHDEAGFRRASJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21NO7/c1-13-9-20(24)30-19-11-17(7-8-18(13)19)28-12-21(25)29-14(2)22(26)23-15-5-4-6-16(10-15)27-3/h4-11,14H,12H2,1-3H3,(H,23,26)/t14-/m0/s1.
What are the key properties of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 411.41 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 8858903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).