(2-hydroxyimino-2-phenylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

C20H17NO6 — CID 3132124

IUPAC(2-hydroxyimino-2-phenylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)OCC(=NO)c3ccccc3)ccc12
InChIInChI=1S/C20H17NO6/c1-13-9-19(22)27-18-10-15(7-8-16(13)18)25-12-20(23)26-11-17(21-24)14-5-3-2-4-6-14/h2-10,24H,11-12H2,1H3
InChIKeyLNEMUAXJTRKCGO-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.90
Rot. Bonds6

About (2-hydroxyimino-2-phenylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

(2-hydroxyimino-2-phenylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 3132124) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is (2-hydroxyimino-2-phenylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name(2-hydroxyimino-2-phenylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
PubChem CID3132124
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name(2-hydroxyimino-2-phenylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)OCC(=NO)c3ccccc3)ccc12
InChIInChI=1S/C20H17NO6/c1-13-9-19(22)27-18-10-15(7-8-16(13)18)25-12-20(23)26-11-17(21-24)14-5-3-2-4-6-14/h2-10,24H,11-12H2,1H3
InChIKeyLNEMUAXJTRKCGO-UHFFFAOYSA-N
XLogP2.90
TPSA98.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-amino-2-oxoethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844229
7-[(2E)-2-hydroxyimino-2-phenylethoxy]-4-phenylchromen-2-one
CID 6371350
(4-phenylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7909541
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844242
[2-(tert-butylamino)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844105
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844090
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108
(4-acetylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7741120
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
(7-methoxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4857472
(3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9097338
[(2R)-1-amino-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844178

Frequently Asked Questions

What is the IUPAC name of (2-hydroxyimino-2-phenylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of (2-hydroxyimino-2-phenylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (CID 3132124) is (2-hydroxyimino-2-phenylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for (2-hydroxyimino-2-phenylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for (2-hydroxyimino-2-phenylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is Cc1cc(=O)oc2cc(OCC(=O)OCC(=NO)c3ccccc3)ccc12.
What is the InChIKey of (2-hydroxyimino-2-phenylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is LNEMUAXJTRKCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6/c1-13-9-19(22)27-18-10-15(7-8-16(13)18)25-12-20(23)26-11-17(21-24)14-5-3-2-4-6-14/h2-10,24H,11-12H2,1H3.
What are the key properties of (2-hydroxyimino-2-phenylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
(2-hydroxyimino-2-phenylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 367.36 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxyimino-2-phenylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 3132124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).