tert-butyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetate

C21H19ClO5 — CID 988856

IUPACtert-butyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetate
SMILESCC(C)(C)OC(=O)COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl
InChIInChI=1S/C21H19ClO5/c1-21(2,3)27-20(24)12-25-18-11-17-15(9-16(18)22)14(10-19(23)26-17)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3
InChIKeyALUDYILHKBLFDL-UHFFFAOYSA-N
MW386.83 g/mol
LogP4.83
Rot. Bonds4

About tert-butyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetate

tert-butyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetate (PubChem CID 988856) has the molecular formula C21H19ClO5 and a molecular weight of 386.83 g/mol. Its IUPAC name is tert-butyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetate
PubChem CID988856
Molecular FormulaC21H19ClO5
Molecular Weight386.83 g/mol
Exact Mass386.09
IUPAC Nametert-butyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetate
SMILESCC(C)(C)OC(=O)COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl
InChIInChI=1S/C21H19ClO5/c1-21(2,3)27-20(24)12-25-18-11-17-15(9-16(18)22)14(10-19(23)26-17)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3
InChIKeyALUDYILHKBLFDL-UHFFFAOYSA-N
XLogP4.83
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.83
LogP ≤ 54.83
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-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 854694
tert-butyl 2-(2-oxo-4-phenylchromen-7-yl)oxyacetate
CID 988853
2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide
CID 4911631
2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-[3-(dimethylamino)propyl]acetamide
CID 4910456
(6-chloro-2-oxo-4-phenylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 2855940
2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-(2-chloro-3-pyridinyl)acetamide
CID 24520428
2-[[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]thiophene-3-carboxamide
CID 24523373
(3R)-1-[2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetyl]piperidine-3-carboxylic acid
CID 41087669
2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-(3-cyanothiophen-2-yl)acetamide
CID 24523378
2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 24578321
6-chloro-7-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethoxy]-4-phenylchromen-2-one
CID 43034128
2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxy-N-ethylpropanamide
CID 24520454

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetate?
The IUPAC name of tert-butyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetate (CID 988856) is tert-butyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetate.
What is the SMILES notation for tert-butyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetate?
The canonical SMILES for tert-butyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetate is CC(C)(C)OC(=O)COc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl.
What is the InChIKey of tert-butyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetate?
The InChIKey is ALUDYILHKBLFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO5/c1-21(2,3)27-20(24)12-25-18-11-17-15(9-16(18)22)14(10-19(23)26-17)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3.
What are the key properties of tert-butyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetate?
tert-butyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetate has a molecular weight of 386.83 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetate is sourced from PubChem (CID 988856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).