6-bromo-3-tert-butyl-7-(methoxymethoxy)chromen-2-one

C15H17BrO4 — CID 118080472

IUPAC6-bromo-3-tert-butyl-7-(methoxymethoxy)chromen-2-one
SMILESCOCOc1cc2oc(=O)c(C(C)(C)C)cc2cc1Br
InChIInChI=1S/C15H17BrO4/c1-15(2,3)10-5-9-6-11(16)13(19-8-18-4)7-12(9)20-14(10)17/h5-7H,8H2,1-4H3
InChIKeyJDYOGUCWVALFRM-UHFFFAOYSA-N
MW341.20 g/mol
LogP3.84
Rot. Bonds3

About 6-bromo-3-tert-butyl-7-(methoxymethoxy)chromen-2-one

6-bromo-3-tert-butyl-7-(methoxymethoxy)chromen-2-one (PubChem CID 118080472) has the molecular formula C15H17BrO4 and a molecular weight of 341.20 g/mol. Its IUPAC name is 6-bromo-3-tert-butyl-7-(methoxymethoxy)chromen-2-one.

Molecular Properties

Compound Name6-bromo-3-tert-butyl-7-(methoxymethoxy)chromen-2-one
PubChem CID118080472
Molecular FormulaC15H17BrO4
Molecular Weight341.20 g/mol
Exact Mass340.03
IUPAC Name6-bromo-3-tert-butyl-7-(methoxymethoxy)chromen-2-one
SMILESCOCOc1cc2oc(=O)c(C(C)(C)C)cc2cc1Br
InChIInChI=1S/C15H17BrO4/c1-15(2,3)10-5-9-6-11(16)13(19-8-18-4)7-12(9)20-14(10)17/h5-7H,8H2,1-4H3
InChIKeyJDYOGUCWVALFRM-UHFFFAOYSA-N
XLogP3.84
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-tert-butyl-7-(methoxymethoxy)chromen-2-one?
The IUPAC name of 6-bromo-3-tert-butyl-7-(methoxymethoxy)chromen-2-one (CID 118080472) is 6-bromo-3-tert-butyl-7-(methoxymethoxy)chromen-2-one.
What is the SMILES notation for 6-bromo-3-tert-butyl-7-(methoxymethoxy)chromen-2-one?
The canonical SMILES for 6-bromo-3-tert-butyl-7-(methoxymethoxy)chromen-2-one is COCOc1cc2oc(=O)c(C(C)(C)C)cc2cc1Br.
What is the InChIKey of 6-bromo-3-tert-butyl-7-(methoxymethoxy)chromen-2-one?
The InChIKey is JDYOGUCWVALFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO4/c1-15(2,3)10-5-9-6-11(16)13(19-8-18-4)7-12(9)20-14(10)17/h5-7H,8H2,1-4H3.
What are the key properties of 6-bromo-3-tert-butyl-7-(methoxymethoxy)chromen-2-one?
6-bromo-3-tert-butyl-7-(methoxymethoxy)chromen-2-one has a molecular weight of 341.20 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-tert-butyl-7-(methoxymethoxy)chromen-2-one is sourced from PubChem (CID 118080472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).