3-[3-(3,4-dimethoxyphenyl)-2-ethoxycarbonyl-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide

C27H23NO10 — CID 163128837

IUPAC3-[3-(3,4-dimethoxyphenyl)-2-ethoxycarbonyl-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide
SMILESCCOC(=O)c1oc2cc(OC(=O)c3cccc([NH+]([O-])O)c3)ccc2c(=O)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H23NO10/c1-4-36-27(31)25-23(15-8-11-20(34-2)22(13-15)35-3)24(29)19-10-9-18(14-21(19)38-25)37-26(30)16-6-5-7-17(12-16)28(32)33/h5-14,28,32H,4H2,1-3H3
InChIKeyFISMMCLHBRZLED-UHFFFAOYSA-N
MW521.48 g/mol
LogP3.28
Rot. Bonds8

About 3-[3-(3,4-dimethoxyphenyl)-2-ethoxycarbonyl-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide

3-[3-(3,4-dimethoxyphenyl)-2-ethoxycarbonyl-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide (PubChem CID 163128837) has the molecular formula C27H23NO10 and a molecular weight of 521.48 g/mol. Its IUPAC name is 3-[3-(3,4-dimethoxyphenyl)-2-ethoxycarbonyl-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-[3-(3,4-dimethoxyphenyl)-2-ethoxycarbonyl-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide
PubChem CID163128837
Molecular FormulaC27H23NO10
Molecular Weight521.48 g/mol
Exact Mass521.13
IUPAC Name3-[3-(3,4-dimethoxyphenyl)-2-ethoxycarbonyl-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide
SMILESCCOC(=O)c1oc2cc(OC(=O)c3cccc([NH+]([O-])O)c3)ccc2c(=O)c1-c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H23NO10/c1-4-36-27(31)25-23(15-8-11-20(34-2)22(13-15)35-3)24(29)19-10-9-18(14-21(19)38-25)37-26(30)16-6-5-7-17(12-16)28(32)33/h5-14,28,32H,4H2,1-3H3
InChIKeyFISMMCLHBRZLED-UHFFFAOYSA-N
XLogP3.28
TPSA149.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.48
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(3,4-dimethoxyphenyl)-7-(2-ethoxy-2-oxo-1-phenylethoxy)-4-oxochromene-2-carboxylate
CID 5159013
ethyl 7-(3-cyclopentylpropanoyloxy)-3-(3,4-dimethoxyphenyl)-4-oxochromene-2-carboxylate
CID 4630206
ethyl 7-(furan-2-carbonyloxy)-3-(4-methoxyphenyl)-4-oxochromene-2-carboxylate
CID 1332878
[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3-methoxybenzoate
CID 44963593
N-hydroxy-4-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxycarbonylbenzeneamine oxide
CID 163133949
ethyl 7-(furan-2-carbonyloxy)-3-(2-methoxyphenyl)-4-oxochromene-2-carboxylate
CID 1303888
[3-(4-ethoxycarbonylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 95397751
[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 4282780
ethyl 7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate
CID 15486887
2-amino-3-(3,4-dimethoxyphenyl)-7-methoxychromen-4-one
CID 70689704
[3-(2-methoxyphenyl)-2-methyl-4-oxochromen-7-yl] 4-methylbenzoate
CID 2936402
ethyl 7-(3,4-dimethoxybenzoyl)oxy-2-oxochromene-3-carboxylate
CID 19181559

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-2-ethoxycarbonyl-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide?
The IUPAC name of 3-[3-(3,4-dimethoxyphenyl)-2-ethoxycarbonyl-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide (CID 163128837) is 3-[3-(3,4-dimethoxyphenyl)-2-ethoxycarbonyl-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 3-[3-(3,4-dimethoxyphenyl)-2-ethoxycarbonyl-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide?
The canonical SMILES for 3-[3-(3,4-dimethoxyphenyl)-2-ethoxycarbonyl-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide is CCOC(=O)c1oc2cc(OC(=O)c3cccc([NH+]([O-])O)c3)ccc2c(=O)c1-c1ccc(OC)c(OC)c1.
What is the InChIKey of 3-[3-(3,4-dimethoxyphenyl)-2-ethoxycarbonyl-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide?
The InChIKey is FISMMCLHBRZLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO10/c1-4-36-27(31)25-23(15-8-11-20(34-2)22(13-15)35-3)24(29)19-10-9-18(14-21(19)38-25)37-26(30)16-6-5-7-17(12-16)28(32)33/h5-14,28,32H,4H2,1-3H3.
What are the key properties of 3-[3-(3,4-dimethoxyphenyl)-2-ethoxycarbonyl-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide?
3-[3-(3,4-dimethoxyphenyl)-2-ethoxycarbonyl-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide has a molecular weight of 521.48 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dimethoxyphenyl)-2-ethoxycarbonyl-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163128837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).