tert-butyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate

C16H17ClO5 — CID 854694

IUPACtert-butyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)OC(C)(C)C)c(Cl)cc12
InChIInChI=1S/C16H17ClO5/c1-9-5-14(18)21-12-7-13(11(17)6-10(9)12)20-8-15(19)22-16(2,3)4/h5-7H,8H2,1-4H3
InChIKeyXCXDXVXNMVSHKA-UHFFFAOYSA-N
MW324.76 g/mol
LogP3.48
Rot. Bonds3

About tert-butyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate

tert-butyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 854694) has the molecular formula C16H17ClO5 and a molecular weight of 324.76 g/mol. Its IUPAC name is tert-butyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
PubChem CID854694
Molecular FormulaC16H17ClO5
Molecular Weight324.76 g/mol
Exact Mass324.08
IUPAC Nametert-butyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)OC(C)(C)C)c(Cl)cc12
InChIInChI=1S/C16H17ClO5/c1-9-5-14(18)21-12-7-13(11(17)6-10(9)12)20-8-15(19)22-16(2,3)4/h5-7H,8H2,1-4H3
InChIKeyXCXDXVXNMVSHKA-UHFFFAOYSA-N
XLogP3.48
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 53.48
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

ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 782904
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 782909
tert-butyl 2-(6-chloro-2-oxo-4-phenylchromen-7-yl)oxyacetate
CID 988856
7-chloro-4-methyl-6-(2-oxopropoxy)chromen-2-one
CID 673994
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-propylacetamide
CID 4823145
(6-chloro-4-methyl-2-oxochromen-7-yl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 2041366
6-chloro-4-methyl-7-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-2-one
CID 7468971
4-(6-chloro-4-methyl-2-oxochromen-7-yl)oxybutanoic acid
CID 20990338
(6-chloro-4-methyl-2-oxochromen-7-yl) 2-bromoacetate
CID 125495360
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(3-methylbutyl)acetamide
CID 4823481
6-chloro-4-methyl-7-[2-(5-methylthiophen-2-yl)-2-oxoethoxy]chromen-2-one
CID 8505671
1-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]imidazolidin-2-one
CID 7468929

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of tert-butyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate (CID 854694) is tert-butyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for tert-butyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for tert-butyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate is Cc1cc(=O)oc2cc(OCC(=O)OC(C)(C)C)c(Cl)cc12.
What is the InChIKey of tert-butyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is XCXDXVXNMVSHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO5/c1-9-5-14(18)21-12-7-13(11(17)6-10(9)12)20-8-15(19)22-16(2,3)4/h5-7H,8H2,1-4H3.
What are the key properties of tert-butyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate?
tert-butyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 324.76 g/mol, XLogP of 3.48, 3 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-4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 854694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).