7-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-4-methylchromen-2-one

C19H15BrO5 — CID 26000081

IUPAC7-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3cc4c(cc3Br)OCCO4)ccc12
InChIInChI=1S/C19H15BrO5/c1-11-6-19(21)25-16-8-13(2-3-14(11)16)24-10-12-7-17-18(9-15(12)20)23-5-4-22-17/h2-3,6-9H,4-5,10H2,1H3
InChIKeyOLKRYGHBQCWFGB-UHFFFAOYSA-N
MW403.23 g/mol
LogP4.21
Rot. Bonds3

About 7-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-4-methylchromen-2-one

7-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-4-methylchromen-2-one (PubChem CID 26000081) has the molecular formula C19H15BrO5 and a molecular weight of 403.23 g/mol. Its IUPAC name is 7-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-4-methylchromen-2-one
PubChem CID26000081
Molecular FormulaC19H15BrO5
Molecular Weight403.23 g/mol
Exact Mass402.01
IUPAC Name7-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3cc4c(cc3Br)OCCO4)ccc12
InChIInChI=1S/C19H15BrO5/c1-11-6-19(21)25-16-8-13(2-3-14(11)16)24-10-12-7-17-18(9-15(12)20)23-5-4-22-17/h2-3,6-9H,4-5,10H2,1H3
InChIKeyOLKRYGHBQCWFGB-UHFFFAOYSA-N
XLogP4.21
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 54.21
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

4-methyl-7-phenylmethoxychromen-2-one
CID 728520
(4-methyl-2-oxochromen-7-yl) 2,3-dihydro-1,4-benzodioxine-6-sulfonate
CID 7510280
4-methyl-7-[(4-propan-2-ylphenyl)methoxy]chromen-2-one
CID 14798404
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
7-[(5-tert-butyl-1,3-oxazol-2-yl)methoxy]-4-methylchromen-2-one
CID 47025690
7-[(5-fluoroquinolin-8-yl)methoxy]-4-methylchromen-2-one
CID 31905824
7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-methylchromen-2-one;hydrochloride
CID 122180434
4-methyl-7-(2-oxobutoxy)chromen-2-one
CID 62038518
N'-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-2-(4-methylphenoxy)acetohydrazide
CID 19166677
7-(5-bromopyrimidin-4-yl)oxy-4-methylchromen-2-one
CID 66317999
4-methyl-7-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]chromen-2-one
CID 164886608
7-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy]-4-methylchromen-2-one
CID 6991902

Frequently Asked Questions

What is the IUPAC name of 7-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-4-methylchromen-2-one (CID 26000081) is 7-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OCc3cc4c(cc3Br)OCCO4)ccc12.
What is the InChIKey of 7-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-4-methylchromen-2-one?
The InChIKey is OLKRYGHBQCWFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrO5/c1-11-6-19(21)25-16-8-13(2-3-14(11)16)24-10-12-7-17-18(9-15(12)20)23-5-4-22-17/h2-3,6-9H,4-5,10H2,1H3.
What are the key properties of 7-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-4-methylchromen-2-one?
7-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-4-methylchromen-2-one has a molecular weight of 403.23 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methoxy]-4-methylchromen-2-one is sourced from PubChem (CID 26000081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).