ethyl 4-[[2-[6-chloro-2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxyacetyl]amino]benzoate

C27H21Cl2NO6 — CID 21001206

IUPACethyl 4-[[2-[6-chloro-2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2c(-c3ccc(Cl)cc3)oc3cc(C)c(Cl)cc3c2=O)cc1
InChIInChI=1S/C27H21Cl2NO6/c1-3-34-27(33)17-6-10-19(11-7-17)30-23(31)14-35-26-24(32)20-13-21(29)15(2)12-22(20)36-25(26)16-4-8-18(28)9-5-16/h4-13H,3,14H2,1-2H3,(H,30,31)
InChIKeyKORISNUCYMQHMH-UHFFFAOYSA-N
MW526.37 g/mol
LogP6.27
Rot. Bonds7

About ethyl 4-[[2-[6-chloro-2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxyacetyl]amino]benzoate

ethyl 4-[[2-[6-chloro-2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxyacetyl]amino]benzoate (PubChem CID 21001206) has the molecular formula C27H21Cl2NO6 and a molecular weight of 526.37 g/mol. Its IUPAC name is ethyl 4-[[2-[6-chloro-2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[6-chloro-2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxyacetyl]amino]benzoate
PubChem CID21001206
Molecular FormulaC27H21Cl2NO6
Molecular Weight526.37 g/mol
Exact Mass525.07
IUPAC Nameethyl 4-[[2-[6-chloro-2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COc2c(-c3ccc(Cl)cc3)oc3cc(C)c(Cl)cc3c2=O)cc1
InChIInChI=1S/C27H21Cl2NO6/c1-3-34-27(33)17-6-10-19(11-7-17)30-23(31)14-35-26-24(32)20-13-21(29)15(2)12-22(20)36-25(26)16-4-8-18(28)9-5-16/h4-13H,3,14H2,1-2H3,(H,30,31)
InChIKeyKORISNUCYMQHMH-UHFFFAOYSA-N
XLogP6.27
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.37
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-[6-chloro-2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxyacetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]benzoate
CID 21001065
2-[6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 21001390
2-[2-(4-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-(4-fluorophenyl)acetamide
CID 20999730
2-[6-chloro-2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(2,5-dimethylphenyl)acetamide
CID 21001210
2-(6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl)oxy-N-(4-fluorophenyl)acetamide
CID 21000983
N-(3,5-dichlorophenyl)-2-[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide
CID 20999510
N-(3-acetylphenyl)-2-(6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl)oxyacetamide
CID 21000991
2-[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 21000470
2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxy-N-(3-chloro-2-methylphenyl)acetamide
CID 21001051
2-[2-(4-chlorophenyl)-6,7-dimethyl-4-oxochromen-3-yl]oxy-N-(2-fluorophenyl)acetamide
CID 20999729
2-[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxy-N-(3-methylphenyl)acetamide
CID 21000454
methyl 2-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 21001090

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[6-chloro-2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxyacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[6-chloro-2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxyacetyl]amino]benzoate (CID 21001206) is ethyl 4-[[2-[6-chloro-2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxyacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[6-chloro-2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxyacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[6-chloro-2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxyacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COc2c(-c3ccc(Cl)cc3)oc3cc(C)c(Cl)cc3c2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[6-chloro-2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxyacetyl]amino]benzoate?
The InChIKey is KORISNUCYMQHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2NO6/c1-3-34-27(33)17-6-10-19(11-7-17)30-23(31)14-35-26-24(32)20-13-21(29)15(2)12-22(20)36-25(26)16-4-8-18(28)9-5-16/h4-13H,3,14H2,1-2H3,(H,30,31).
What are the key properties of ethyl 4-[[2-[6-chloro-2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxyacetyl]amino]benzoate?
ethyl 4-[[2-[6-chloro-2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxyacetyl]amino]benzoate has a molecular weight of 526.37 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[6-chloro-2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 21001206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).