methyl 3-[[2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetyl]amino]benzoate

C25H17Cl2NO6 — CID 21001683

IUPACmethyl 3-[[2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)COc2c(-c3ccccc3)oc3c(Cl)cc(Cl)cc3c2=O)c1
InChIInChI=1S/C25H17Cl2NO6/c1-32-25(31)15-8-5-9-17(10-15)28-20(29)13-33-24-21(30)18-11-16(26)12-19(27)23(18)34-22(24)14-6-3-2-4-7-14/h2-12H,13H2,1H3,(H,28,29)
InChIKeyNIRNYLCUPXLJTA-UHFFFAOYSA-N
MW498.32 g/mol
LogP5.57
Rot. Bonds6

About methyl 3-[[2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetyl]amino]benzoate

methyl 3-[[2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetyl]amino]benzoate (PubChem CID 21001683) has the molecular formula C25H17Cl2NO6 and a molecular weight of 498.32 g/mol. Its IUPAC name is methyl 3-[[2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetyl]amino]benzoate
PubChem CID21001683
Molecular FormulaC25H17Cl2NO6
Molecular Weight498.32 g/mol
Exact Mass497.04
IUPAC Namemethyl 3-[[2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)COc2c(-c3ccccc3)oc3c(Cl)cc(Cl)cc3c2=O)c1
InChIInChI=1S/C25H17Cl2NO6/c1-32-25(31)15-8-5-9-17(10-15)28-20(29)13-33-24-21(30)18-11-16(26)12-19(27)23(18)34-22(24)14-6-3-2-4-7-14/h2-12H,13H2,1H3,(H,28,29)
InChIKeyNIRNYLCUPXLJTA-UHFFFAOYSA-N
XLogP5.57
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.32
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetyl]amino]benzoate with MolForge

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Related Compounds

N-(2-chlorophenyl)-2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetamide
CID 21001674
N-(3-acetylphenyl)-2-(6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl)oxyacetamide
CID 21000991
(6,8-dichloro-4-oxo-2-phenylchromen-3-yl) 3-methoxybenzoate
CID 21001633
2-[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxy-N-(3-methylphenyl)acetamide
CID 21000454
6,8-dichloro-3-[(3-methylphenyl)methoxy]-2-phenylchromen-4-one
CID 7747823
6,8-dichloro-2-(4-methylphenyl)-3-[2-(3-nitrophenyl)-2-oxoethoxy]chromen-4-one
CID 21001730
methyl 3-[[2-(4-benzoylphenoxy)acetyl]amino]benzoate
CID 2592757
methyl 3-[(3-anilino-3-oxopropanoyl)amino]benzoate
CID 108952857
2-(6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl)oxy-N-(4-fluorophenyl)acetamide
CID 21000983
2-(6-chloro-4-oxo-2-phenylchromen-3-yl)oxy-N-(2-fluorophenyl)acetamide
CID 21000237
N-(3,5-dichlorophenyl)-2-[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide
CID 20999510
2-[6-chloro-2-(4-chlorophenyl)-4-oxochromen-3-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 21000470

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetyl]amino]benzoate (CID 21001683) is methyl 3-[[2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)COc2c(-c3ccccc3)oc3c(Cl)cc(Cl)cc3c2=O)c1.
What is the InChIKey of methyl 3-[[2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetyl]amino]benzoate?
The InChIKey is NIRNYLCUPXLJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2NO6/c1-32-25(31)15-8-5-9-17(10-15)28-20(29)13-33-24-21(30)18-11-16(26)12-19(27)23(18)34-22(24)14-6-3-2-4-7-14/h2-12H,13H2,1H3,(H,28,29).
What are the key properties of methyl 3-[[2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetyl]amino]benzoate?
methyl 3-[[2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetyl]amino]benzoate has a molecular weight of 498.32 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(6,8-dichloro-4-oxo-2-phenylchromen-3-yl)oxyacetyl]amino]benzoate is sourced from PubChem (CID 21001683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).