tert-butyl 2-[(3-oxo-1,2-dihydrobenzo[f]chromen-8-yl)oxy]acetate

C19H20O5 — CID 54520651

IUPACtert-butyl 2-[(3-oxo-1,2-dihydrobenzo[f]chromen-8-yl)oxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc2c3c(ccc2c1)OC(=O)CC3
InChIInChI=1S/C19H20O5/c1-19(2,3)24-18(21)11-22-13-5-6-14-12(10-13)4-8-16-15(14)7-9-17(20)23-16/h4-6,8,10H,7,9,11H2,1-3H3
InChIKeyYPOGGVAZKXVLEG-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.41
Rot. Bonds3

About tert-butyl 2-[(3-oxo-1,2-dihydrobenzo[f]chromen-8-yl)oxy]acetate

tert-butyl 2-[(3-oxo-1,2-dihydrobenzo[f]chromen-8-yl)oxy]acetate (PubChem CID 54520651) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is tert-butyl 2-[(3-oxo-1,2-dihydrobenzo[f]chromen-8-yl)oxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3-oxo-1,2-dihydrobenzo[f]chromen-8-yl)oxy]acetate
PubChem CID54520651
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Nametert-butyl 2-[(3-oxo-1,2-dihydrobenzo[f]chromen-8-yl)oxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc2c3c(ccc2c1)OC(=O)CC3
InChIInChI=1S/C19H20O5/c1-19(2,3)24-18(21)11-22-13-5-6-14-12(10-13)4-8-16-15(14)7-9-17(20)23-16/h4-6,8,10H,7,9,11H2,1-3H3
InChIKeyYPOGGVAZKXVLEG-UHFFFAOYSA-N
XLogP3.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(3-oxo-1,2-dihydrobenzo[f]chromen-8-yl)oxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-oxo-1,2-dihydrobenzo[f]chromen-8-yl)oxy]acetate?
The IUPAC name of tert-butyl 2-[(3-oxo-1,2-dihydrobenzo[f]chromen-8-yl)oxy]acetate (CID 54520651) is tert-butyl 2-[(3-oxo-1,2-dihydrobenzo[f]chromen-8-yl)oxy]acetate.
What is the SMILES notation for tert-butyl 2-[(3-oxo-1,2-dihydrobenzo[f]chromen-8-yl)oxy]acetate?
The canonical SMILES for tert-butyl 2-[(3-oxo-1,2-dihydrobenzo[f]chromen-8-yl)oxy]acetate is CC(C)(C)OC(=O)COc1ccc2c3c(ccc2c1)OC(=O)CC3.
What is the InChIKey of tert-butyl 2-[(3-oxo-1,2-dihydrobenzo[f]chromen-8-yl)oxy]acetate?
The InChIKey is YPOGGVAZKXVLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O5/c1-19(2,3)24-18(21)11-22-13-5-6-14-12(10-13)4-8-16-15(14)7-9-17(20)23-16/h4-6,8,10H,7,9,11H2,1-3H3.
What are the key properties of tert-butyl 2-[(3-oxo-1,2-dihydrobenzo[f]chromen-8-yl)oxy]acetate?
tert-butyl 2-[(3-oxo-1,2-dihydrobenzo[f]chromen-8-yl)oxy]acetate has a molecular weight of 328.36 g/mol, XLogP of 3.41, 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-oxo-1,2-dihydrobenzo[f]chromen-8-yl)oxy]acetate is sourced from PubChem (CID 54520651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).