1-[(2-bromo-4-methylphenoxy)methyl]benzo[f]chromen-3-one

C21H15BrO3 — CID 7995735

IUPAC1-[(2-bromo-4-methylphenoxy)methyl]benzo[f]chromen-3-one
SMILESCc1ccc(OCc2cc(=O)oc3ccc4ccccc4c23)c(Br)c1
InChIInChI=1S/C21H15BrO3/c1-13-6-8-18(17(22)10-13)24-12-15-11-20(23)25-19-9-7-14-4-2-3-5-16(14)21(15)19/h2-11H,12H2,1H3
InChIKeyKARINFDOOURGLW-UHFFFAOYSA-N
MW395.25 g/mol
LogP5.60
Rot. Bonds3

About 1-[(2-bromo-4-methylphenoxy)methyl]benzo[f]chromen-3-one

1-[(2-bromo-4-methylphenoxy)methyl]benzo[f]chromen-3-one (PubChem CID 7995735) has the molecular formula C21H15BrO3 and a molecular weight of 395.25 g/mol. Its IUPAC name is 1-[(2-bromo-4-methylphenoxy)methyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[(2-bromo-4-methylphenoxy)methyl]benzo[f]chromen-3-one
PubChem CID7995735
Molecular FormulaC21H15BrO3
Molecular Weight395.25 g/mol
Exact Mass394.02
IUPAC Name1-[(2-bromo-4-methylphenoxy)methyl]benzo[f]chromen-3-one
SMILESCc1ccc(OCc2cc(=O)oc3ccc4ccccc4c23)c(Br)c1
InChIInChI=1S/C21H15BrO3/c1-13-6-8-18(17(22)10-13)24-12-15-11-20(23)25-19-9-7-14-4-2-3-5-16(14)21(15)19/h2-11H,12H2,1H3
InChIKeyKARINFDOOURGLW-UHFFFAOYSA-N
XLogP5.60
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.25
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[(2-methoxyphenoxy)methyl]benzo[f]chromen-3-one
CID 7834384
2-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzaldehyde
CID 7762774
(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate
CID 2628394
1-[(4-methoxy-2-nitrophenoxy)methyl]benzo[f]chromen-3-one
CID 7473403
N,N-diethyl-3-nitro-4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzenesulfonamide
CID 4589441
methyl 4-[(3-oxobenzo[f]chromen-1-yl)methoxy]benzoate
CID 2495651
4-[(4-bromo-2-chlorophenoxy)methyl]-7-methylchromen-2-one
CID 3390826
(3-oxobenzo[f]chromen-1-yl)methyl 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 3918011
6-methyl-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one
CID 25194311
dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8931831
4-[4-[(3-oxobenzo[f]chromen-1-yl)methoxy]phenyl]benzonitrile
CID 7670488
3-[(2-bromo-4-methylphenoxy)methyl]-1-benzothiophene
CID 63742992

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-methylphenoxy)methyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[(2-bromo-4-methylphenoxy)methyl]benzo[f]chromen-3-one (CID 7995735) is 1-[(2-bromo-4-methylphenoxy)methyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[(2-bromo-4-methylphenoxy)methyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[(2-bromo-4-methylphenoxy)methyl]benzo[f]chromen-3-one is Cc1ccc(OCc2cc(=O)oc3ccc4ccccc4c23)c(Br)c1.
What is the InChIKey of 1-[(2-bromo-4-methylphenoxy)methyl]benzo[f]chromen-3-one?
The InChIKey is KARINFDOOURGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrO3/c1-13-6-8-18(17(22)10-13)24-12-15-11-20(23)25-19-9-7-14-4-2-3-5-16(14)21(15)19/h2-11H,12H2,1H3.
What are the key properties of 1-[(2-bromo-4-methylphenoxy)methyl]benzo[f]chromen-3-one?
1-[(2-bromo-4-methylphenoxy)methyl]benzo[f]chromen-3-one has a molecular weight of 395.25 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-methylphenoxy)methyl]benzo[f]chromen-3-one is sourced from PubChem (CID 7995735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).