tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate

C17H20O5 — CID 883280

IUPACtert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1c(C)c2ccc(OCC(=O)OC(C)(C)C)cc2oc1=O
InChIInChI=1S/C17H20O5/c1-10-11(2)16(19)21-14-8-12(6-7-13(10)14)20-9-15(18)22-17(3,4)5/h6-8H,9H2,1-5H3
InChIKeyAWMSZYFMBRAXKK-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.13
Rot. Bonds3

About tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate

tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 883280) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
PubChem CID883280
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Nametert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1c(C)c2ccc(OCC(=O)OC(C)(C)C)cc2oc1=O
InChIInChI=1S/C17H20O5/c1-10-11(2)16(19)21-14-8-12(6-7-13(10)14)20-9-15(18)22-17(3,4)5/h6-8H,9H2,1-5H3
InChIKeyAWMSZYFMBRAXKK-UHFFFAOYSA-N
XLogP3.13
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.13
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

propan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 882841
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N,N-diethylacetamide
CID 770841
tert-butyl 2-(2-oxo-4-phenylchromen-7-yl)oxyacetate
CID 988853
12-(3,4-dimethyl-2-oxochromen-7-yl)oxydodecyl propanoate
CID 164597251
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide
CID 4901618
2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetaldehyde
CID 11148965
methyl 2-[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate
CID 7198355
ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate
CID 146164206
(2R)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid
CID 92509236
(2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid
CID 906552
propan-2-yl 2-methyl-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1-benzofuran-3-carboxylate
CID 853108
3,4-dimethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 11843295

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate (CID 883280) is tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate is Cc1c(C)c2ccc(OCC(=O)OC(C)(C)C)cc2oc1=O.
What is the InChIKey of tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is AWMSZYFMBRAXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-10-11(2)16(19)21-14-8-12(6-7-13(10)14)20-9-15(18)22-17(3,4)5/h6-8H,9H2,1-5H3.
What are the key properties of tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate?
tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 304.34 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 883280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).