4-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide

C22H14ClNO6 — CID 163130752

IUPAC4-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide
SMILESO=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1)c1ccc([NH+]([O-])O)cc1
InChIInChI=1S/C22H14ClNO6/c23-15-5-1-13(2-6-15)19-12-29-20-11-17(9-10-18(20)21(19)25)30-22(26)14-3-7-16(8-4-14)24(27)28/h1-12,24,27H
InChIKeyGBARYFTUQKUNAF-UHFFFAOYSA-N
MW423.81 g/mol
LogP3.74
Rot. Bonds4

About 4-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide

4-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide (PubChem CID 163130752) has the molecular formula C22H14ClNO6 and a molecular weight of 423.81 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide
PubChem CID163130752
Molecular FormulaC22H14ClNO6
Molecular Weight423.81 g/mol
Exact Mass423.05
IUPAC Name4-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide
SMILESO=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1)c1ccc([NH+]([O-])O)cc1
InChIInChI=1S/C22H14ClNO6/c23-15-5-1-13(2-6-15)19-12-29-20-11-17(9-10-18(20)21(19)25)30-22(26)14-3-7-16(8-4-14)24(27)28/h1-12,24,27H
InChIKeyGBARYFTUQKUNAF-UHFFFAOYSA-N
XLogP3.74
TPSA104.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.81
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-hydroxy-4-[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxycarbonylbenzeneamine oxide
CID 163172406
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-bromobenzoate
CID 3982565
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 4-fluorobenzoate
CID 2017522
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2033076
(4-oxo-3-phenylchromen-7-yl) 4-[hydroxy(oxido)amino]benzoate
CID 163174040
N-hydroxy-4-[(4-oxo-3-phenylchromen-7-yl)oxymethyl]benzeneamine oxide
CID 163174518
N-hydroxy-4-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxycarbonylbenzeneamine oxide
CID 163133949
(2R)-2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid
CID 693182
2-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxypropanoic acid
CID 2792629
3-(4-chlorophenyl)-7-[2-(4-methoxyphenyl)-2-oxoethoxy]chromen-4-one
CID 2032343
ethyl 4-[7-(4-chlorobenzoyl)oxy-4-oxochromen-3-yl]oxybenzoate
CID 2026580
(4-oxo-3-phenylchromen-7-yl) 3-[hydroxy(oxido)amino]benzoate
CID 163179011

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide (CID 163130752) is 4-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide is O=C(Oc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1)c1ccc([NH+]([O-])O)cc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide?
The InChIKey is GBARYFTUQKUNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClNO6/c23-15-5-1-13(2-6-15)19-12-29-20-11-17(9-10-18(20)21(19)25)30-22(26)14-3-7-16(8-4-14)24(27)28/h1-12,24,27H.
What are the key properties of 4-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide?
4-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide has a molecular weight of 423.81 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-4-oxochromen-7-yl]oxycarbonyl-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163130752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).