(4-oxo-3-phenylchromen-7-yl) 3-[hydroxy(oxido)amino]benzoate

C22H14NO6- — CID 163179011

IUPAC(4-oxo-3-phenylchromen-7-yl) 3-[hydroxy(oxido)amino]benzoate
SMILESO=C(Oc1ccc2c(=O)c(-c3ccccc3)coc2c1)c1cccc(N([O-])O)c1
InChIInChI=1S/C22H14NO6/c24-21-18-10-9-17(29-22(25)15-7-4-8-16(11-15)23(26)27)12-20(18)28-13-19(21)14-5-2-1-3-6-14/h1-13,26H/q-1
InChIKeyOTCUMSCJLQWCPP-UHFFFAOYSA-N
MW388.36 g/mol
LogP4.37
Rot. Bonds4

About (4-oxo-3-phenylchromen-7-yl) 3-[hydroxy(oxido)amino]benzoate

(4-oxo-3-phenylchromen-7-yl) 3-[hydroxy(oxido)amino]benzoate (PubChem CID 163179011) has the molecular formula C22H14NO6- and a molecular weight of 388.36 g/mol. Its IUPAC name is (4-oxo-3-phenylchromen-7-yl) 3-[hydroxy(oxido)amino]benzoate.

Molecular Properties

Compound Name(4-oxo-3-phenylchromen-7-yl) 3-[hydroxy(oxido)amino]benzoate
PubChem CID163179011
Molecular FormulaC22H14NO6-
Molecular Weight388.36 g/mol
Exact Mass388.08
IUPAC Name(4-oxo-3-phenylchromen-7-yl) 3-[hydroxy(oxido)amino]benzoate
SMILESO=C(Oc1ccc2c(=O)c(-c3ccccc3)coc2c1)c1cccc(N([O-])O)c1
InChIInChI=1S/C22H14NO6/c24-21-18-10-9-17(29-22(25)15-7-4-8-16(11-15)23(26)27)12-20(18)28-13-19(21)14-5-2-1-3-6-14/h1-13,26H/q-1
InChIKeyOTCUMSCJLQWCPP-UHFFFAOYSA-N
XLogP4.37
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 54.37
H-Bond Donors ≤ 51
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-oxo-3-phenylchromen-7-yl) 4-[hydroxy(oxido)amino]benzoate
CID 163174040
(4-oxo-3-phenylchromen-7-yl) 3-methyl-2-nitrobenzoate
CID 8912910
(4-oxo-3-phenylchromen-7-yl) 2-oxochromene-3-carboxylate
CID 992388
(4-oxo-3-phenylchromen-7-yl) 2-phenoxyacetate
CID 8913011
(4-oxo-3-phenylchromen-7-yl) 2-methoxyacetate
CID 23965769
(4-oxo-3-phenylchromen-7-yl) 2-(2-phenylethyl)benzoate
CID 23965174
(4-oxo-3-phenylchromen-7-yl) 2-chloro-2-phenylacetate
CID 110274410
2-(4-oxo-3-phenylchromen-7-yl)oxyacetic acid
CID 15122627
[3-(4-chlorophenyl)-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2033076
[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) 2-(3-methylphenoxy)acetate
CID 8913102

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3-phenylchromen-7-yl) 3-[hydroxy(oxido)amino]benzoate?
The IUPAC name of (4-oxo-3-phenylchromen-7-yl) 3-[hydroxy(oxido)amino]benzoate (CID 163179011) is (4-oxo-3-phenylchromen-7-yl) 3-[hydroxy(oxido)amino]benzoate.
What is the SMILES notation for (4-oxo-3-phenylchromen-7-yl) 3-[hydroxy(oxido)amino]benzoate?
The canonical SMILES for (4-oxo-3-phenylchromen-7-yl) 3-[hydroxy(oxido)amino]benzoate is O=C(Oc1ccc2c(=O)c(-c3ccccc3)coc2c1)c1cccc(N([O-])O)c1.
What is the InChIKey of (4-oxo-3-phenylchromen-7-yl) 3-[hydroxy(oxido)amino]benzoate?
The InChIKey is OTCUMSCJLQWCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14NO6/c24-21-18-10-9-17(29-22(25)15-7-4-8-16(11-15)23(26)27)12-20(18)28-13-19(21)14-5-2-1-3-6-14/h1-13,26H/q-1.
What are the key properties of (4-oxo-3-phenylchromen-7-yl) 3-[hydroxy(oxido)amino]benzoate?
(4-oxo-3-phenylchromen-7-yl) 3-[hydroxy(oxido)amino]benzoate has a molecular weight of 388.36 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3-phenylchromen-7-yl) 3-[hydroxy(oxido)amino]benzoate is sourced from PubChem (CID 163179011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).