methyl 2-[[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-methylamino]benzoate

C21H18ClNO6 — CID 4901833

IUPACmethyl 2-[[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)COc1cc2oc(=O)cc(C)c2cc1Cl
InChIInChI=1S/C21H18ClNO6/c1-12-8-20(25)29-17-10-18(15(22)9-14(12)17)28-11-19(24)23(2)16-7-5-4-6-13(16)21(26)27-3/h4-10H,11H2,1-3H3
InChIKeyNJHZBGHZXYYASO-UHFFFAOYSA-N
MW415.83 g/mol
LogP3.58
Rot. Bonds5

About methyl 2-[[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-methylamino]benzoate

methyl 2-[[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-methylamino]benzoate (PubChem CID 4901833) has the molecular formula C21H18ClNO6 and a molecular weight of 415.83 g/mol. Its IUPAC name is methyl 2-[[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-methylamino]benzoate
PubChem CID4901833
Molecular FormulaC21H18ClNO6
Molecular Weight415.83 g/mol
Exact Mass415.08
IUPAC Namemethyl 2-[[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)COc1cc2oc(=O)cc(C)c2cc1Cl
InChIInChI=1S/C21H18ClNO6/c1-12-8-20(25)29-17-10-18(15(22)9-14(12)17)28-11-19(24)23(2)16-7-5-4-6-13(16)21(26)27-3/h4-10H,11H2,1-3H3
InChIKeyNJHZBGHZXYYASO-UHFFFAOYSA-N
XLogP3.58
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]benzoate
CID 7954005
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 4828466
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 782909
ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 782904
6-chloro-4-methyl-7-[2-(5-methylthiophen-2-yl)-2-oxoethoxy]chromen-2-one
CID 8505671
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
CID 43033048
7-chloro-4-methyl-6-(2-oxopropoxy)chromen-2-one
CID 673994
methyl 5-[(6-chloro-4-methyl-2-oxochromen-7-yl)oxymethyl]furan-2-carboxylate
CID 5124704
6-chloro-7-[2-(3-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 8676919
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-propylacetamide
CID 4823145
methyl 2-[methyl-[2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetyl]amino]benzoate
CID 4869245
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(3-ethoxypropyl)acetamide
CID 4793959

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-methylamino]benzoate?
The IUPAC name of methyl 2-[[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-methylamino]benzoate (CID 4901833) is methyl 2-[[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-methylamino]benzoate.
What is the SMILES notation for methyl 2-[[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-methylamino]benzoate?
The canonical SMILES for methyl 2-[[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-methylamino]benzoate is COC(=O)c1ccccc1N(C)C(=O)COc1cc2oc(=O)cc(C)c2cc1Cl.
What is the InChIKey of methyl 2-[[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-methylamino]benzoate?
The InChIKey is NJHZBGHZXYYASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO6/c1-12-8-20(25)29-17-10-18(15(22)9-14(12)17)28-11-19(24)23(2)16-7-5-4-6-13(16)21(26)27-3/h4-10H,11H2,1-3H3.
What are the key properties of methyl 2-[[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-methylamino]benzoate?
methyl 2-[[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-methylamino]benzoate has a molecular weight of 415.83 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-methylamino]benzoate is sourced from PubChem (CID 4901833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).