tert-butyl 2-(2-oxo-4-phenylchromen-7-yl)oxyacetate

C21H20O5 — CID 988853

IUPACtert-butyl 2-(2-oxo-4-phenylchromen-7-yl)oxyacetate
SMILESCC(C)(C)OC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C21H20O5/c1-21(2,3)26-20(23)13-24-15-9-10-16-17(14-7-5-4-6-8-14)12-19(22)25-18(16)11-15/h4-12H,13H2,1-3H3
InChIKeyFPOBXXKINMTLEG-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.18
Rot. Bonds4

About tert-butyl 2-(2-oxo-4-phenylchromen-7-yl)oxyacetate

tert-butyl 2-(2-oxo-4-phenylchromen-7-yl)oxyacetate (PubChem CID 988853) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is tert-butyl 2-(2-oxo-4-phenylchromen-7-yl)oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-(2-oxo-4-phenylchromen-7-yl)oxyacetate
PubChem CID988853
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Nametert-butyl 2-(2-oxo-4-phenylchromen-7-yl)oxyacetate
SMILESCC(C)(C)OC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C21H20O5/c1-21(2,3)26-20(23)13-24-15-9-10-16-17(14-7-5-4-6-8-14)12-19(22)25-18(16)11-15/h4-12H,13H2,1-3H3
InChIKeyFPOBXXKINMTLEG-UHFFFAOYSA-N
XLogP4.18
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetate
CID 988856
7-(2-methylprop-2-enoxy)-4-phenylchromen-2-one
CID 701624
(2-oxo-4-phenylchromen-7-yl) 2-(4-methoxyphenoxy)acetate
CID 8839258
7-[(2E)-2-hydroxyiminopropoxy]-4-phenylchromen-2-one
CID 5416833
7-ethoxy-4-phenylchromen-2-one
CID 678937
(2R)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid
CID 5428805
N-methyl-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]acetamide
CID 8806134
7-[(2E)-2-hydroxyimino-2-phenylethoxy]-4-phenylchromen-2-one
CID 6371350
7-[2-(azocan-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one
CID 8806120
ethyl N-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]carbamate
CID 7996380
tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 883280
4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid
CID 989087

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-oxo-4-phenylchromen-7-yl)oxyacetate?
The IUPAC name of tert-butyl 2-(2-oxo-4-phenylchromen-7-yl)oxyacetate (CID 988853) is tert-butyl 2-(2-oxo-4-phenylchromen-7-yl)oxyacetate.
What is the SMILES notation for tert-butyl 2-(2-oxo-4-phenylchromen-7-yl)oxyacetate?
The canonical SMILES for tert-butyl 2-(2-oxo-4-phenylchromen-7-yl)oxyacetate is CC(C)(C)OC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1.
What is the InChIKey of tert-butyl 2-(2-oxo-4-phenylchromen-7-yl)oxyacetate?
The InChIKey is FPOBXXKINMTLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-21(2,3)26-20(23)13-24-15-9-10-16-17(14-7-5-4-6-8-14)12-19(22)25-18(16)11-15/h4-12H,13H2,1-3H3.
What are the key properties of tert-butyl 2-(2-oxo-4-phenylchromen-7-yl)oxyacetate?
tert-butyl 2-(2-oxo-4-phenylchromen-7-yl)oxyacetate has a molecular weight of 352.39 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-oxo-4-phenylchromen-7-yl)oxyacetate is sourced from PubChem (CID 988853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).