N-hydroxy-4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxycarbonylbenzeneamine oxide

C23H17NO7 — CID 163172406

IUPACN-hydroxy-4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxycarbonylbenzeneamine oxide
SMILESCOc1ccc(-c2coc3cc(OC(=O)c4ccc([NH+]([O-])O)cc4)ccc3c2=O)cc1
InChIInChI=1S/C23H17NO7/c1-29-17-8-4-14(5-9-17)20-13-30-21-12-18(10-11-19(21)22(20)25)31-23(26)15-2-6-16(7-3-15)24(27)28/h2-13,24,27H,1H3
InChIKeyVWNQHBNAQGNHKP-UHFFFAOYSA-N
MW419.39 g/mol
LogP3.09
Rot. Bonds5

About N-hydroxy-4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxycarbonylbenzeneamine oxide

N-hydroxy-4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxycarbonylbenzeneamine oxide (PubChem CID 163172406) has the molecular formula C23H17NO7 and a molecular weight of 419.39 g/mol. Its IUPAC name is N-hydroxy-4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxycarbonylbenzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxycarbonylbenzeneamine oxide
PubChem CID163172406
Molecular FormulaC23H17NO7
Molecular Weight419.39 g/mol
Exact Mass419.10
IUPAC NameN-hydroxy-4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxycarbonylbenzeneamine oxide
SMILESCOc1ccc(-c2coc3cc(OC(=O)c4ccc([NH+]([O-])O)cc4)ccc3c2=O)cc1
InChIInChI=1S/C23H17NO7/c1-29-17-8-4-14(5-9-17)20-13-30-21-12-18(10-11-19(21)22(20)25)31-23(26)15-2-6-16(7-3-15)24(27)28/h2-13,24,27H,1H3
InChIKeyVWNQHBNAQGNHKP-UHFFFAOYSA-N
XLogP3.09
TPSA113.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide
CID 163130752
N-hydroxy-4-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxycarbonylbenzeneamine oxide
CID 163133949
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 46702269
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-bromobenzoate
CID 3982565
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-fluorobenzoate
CID 2017522
(4-oxo-3-phenylchromen-7-yl) 4-[hydroxy(oxido)amino]benzoate
CID 163174040
[3-(4-methoxyphenyl)-4-oxochromen-7-yl] pyrrolidine-1-carboxylate
CID 71664359
N-hydroxy-4-[(4-oxo-3-phenylchromen-7-yl)oxymethyl]benzeneamine oxide
CID 163174518
3-(4-chlorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]chromen-4-one
CID 2032343
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 4-nitrobenzoate
CID 1181427
(4-oxochromen-7-yl) 4-methoxybenzoate
CID 134096425
(4-oxo-3-phenylchromen-7-yl) 3-[hydroxy(oxido)amino]benzoate
CID 163179011

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxycarbonylbenzeneamine oxide?
The IUPAC name of N-hydroxy-4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxycarbonylbenzeneamine oxide (CID 163172406) is N-hydroxy-4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxycarbonylbenzeneamine oxide.
What is the SMILES notation for N-hydroxy-4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxycarbonylbenzeneamine oxide?
The canonical SMILES for N-hydroxy-4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxycarbonylbenzeneamine oxide is COc1ccc(-c2coc3cc(OC(=O)c4ccc([NH+]([O-])O)cc4)ccc3c2=O)cc1.
What is the InChIKey of N-hydroxy-4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxycarbonylbenzeneamine oxide?
The InChIKey is VWNQHBNAQGNHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO7/c1-29-17-8-4-14(5-9-17)20-13-30-21-12-18(10-11-19(21)22(20)25)31-23(26)15-2-6-16(7-3-15)24(27)28/h2-13,24,27H,1H3.
What are the key properties of N-hydroxy-4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxycarbonylbenzeneamine oxide?
N-hydroxy-4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxycarbonylbenzeneamine oxide has a molecular weight of 419.39 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxycarbonylbenzeneamine oxide is sourced from PubChem (CID 163172406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).