[3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 4-[hydroxy(oxido)amino]benzoate

C24H18NO8- — CID 163152229

IUPAC[3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 4-[hydroxy(oxido)amino]benzoate
SMILESCOc1ccc(Oc2c(C)oc3cc(OC(=O)c4ccc(N([O-])O)cc4)ccc3c2=O)cc1
InChIInChI=1S/C24H18NO8/c1-14-23(32-18-9-7-17(30-2)8-10-18)22(26)20-12-11-19(13-21(20)31-14)33-24(27)15-3-5-16(6-4-15)25(28)29/h3-13,28H,1-2H3/q-1
InChIKeyAKUWJBDMHWAOCJ-UHFFFAOYSA-N
MW448.41 g/mol
LogP4.81
Rot. Bonds6

About [3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 4-[hydroxy(oxido)amino]benzoate

[3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 4-[hydroxy(oxido)amino]benzoate (PubChem CID 163152229) has the molecular formula C24H18NO8- and a molecular weight of 448.41 g/mol. Its IUPAC name is [3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 4-[hydroxy(oxido)amino]benzoate.

Molecular Properties

Compound Name[3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 4-[hydroxy(oxido)amino]benzoate
PubChem CID163152229
Molecular FormulaC24H18NO8-
Molecular Weight448.41 g/mol
Exact Mass448.10
IUPAC Name[3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 4-[hydroxy(oxido)amino]benzoate
SMILESCOc1ccc(Oc2c(C)oc3cc(OC(=O)c4ccc(N([O-])O)cc4)ccc3c2=O)cc1
InChIInChI=1S/C24H18NO8/c1-14-23(32-18-9-7-17(30-2)8-10-18)22(26)20-12-11-19(13-21(20)31-14)33-24(27)15-3-5-16(6-4-15)25(28)29/h3-13,28H,1-2H3/q-1
InChIKeyAKUWJBDMHWAOCJ-UHFFFAOYSA-N
XLogP4.81
TPSA121.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

methyl 4-[7-(2-chloropropanoyloxy)-2-methyl-4-oxochromen-3-yl]oxybenzoate
CID 110274745
N-hydroxy-4-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxycarbonylbenzeneamine oxide
CID 163133949
[3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 2-methylbenzoate
CID 2006572
(4-oxo-3-phenylchromen-7-yl) 4-[hydroxy(oxido)amino]benzoate
CID 163174040
[3-(2-bromophenoxy)-2-methyl-4-oxochromen-7-yl] 4-chlorobenzoate
CID 2023733
methyl 4-[2-methyl-4-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)propanoyloxy]chromen-3-yl]oxybenzoate
CID 110274143
[2-methyl-4-oxo-3-(4-propoxycarbonylphenoxy)chromen-7-yl] 5-chloro-1-benzofuran-2-carboxylate
CID 95398357
methyl 4-[(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxymethyl]benzoate
CID 1286937
[3-(2-methoxyphenyl)-2-methyl-4-oxochromen-7-yl] 4-methylbenzoate
CID 2936402
[3-(4-ethoxycarbonylphenoxy)-2-methyl-4-oxochromen-7-yl] morpholine-4-carboxylate
CID 2008973
ethyl 4-[2-methyl-7-[(2-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate
CID 2005277
(4-methyl-2-oxochromen-7-yl) 4-[(4-methoxyphenyl)diazenyl]benzoate
CID 101178853

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 4-[hydroxy(oxido)amino]benzoate?
The IUPAC name of [3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 4-[hydroxy(oxido)amino]benzoate (CID 163152229) is [3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 4-[hydroxy(oxido)amino]benzoate.
What is the SMILES notation for [3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 4-[hydroxy(oxido)amino]benzoate?
The canonical SMILES for [3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 4-[hydroxy(oxido)amino]benzoate is COc1ccc(Oc2c(C)oc3cc(OC(=O)c4ccc(N([O-])O)cc4)ccc3c2=O)cc1.
What is the InChIKey of [3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 4-[hydroxy(oxido)amino]benzoate?
The InChIKey is AKUWJBDMHWAOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18NO8/c1-14-23(32-18-9-7-17(30-2)8-10-18)22(26)20-12-11-19(13-21(20)31-14)33-24(27)15-3-5-16(6-4-15)25(28)29/h3-13,28H,1-2H3/q-1.
What are the key properties of [3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 4-[hydroxy(oxido)amino]benzoate?
[3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 4-[hydroxy(oxido)amino]benzoate has a molecular weight of 448.41 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 4-[hydroxy(oxido)amino]benzoate is sourced from PubChem (CID 163152229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).