4-[(4-bromo-2-chlorophenoxy)methyl]-7-methylchromen-2-one

C17H12BrClO3 — CID 3390826

IUPAC4-[(4-bromo-2-chlorophenoxy)methyl]-7-methylchromen-2-one
SMILESCc1ccc2c(COc3ccc(Br)cc3Cl)cc(=O)oc2c1
InChIInChI=1S/C17H12BrClO3/c1-10-2-4-13-11(7-17(20)22-16(13)6-10)9-21-15-5-3-12(18)8-14(15)19/h2-8H,9H2,1H3
InChIKeyIQEDOSFQOYNOSW-UHFFFAOYSA-N
MW379.64 g/mol
LogP5.10
Rot. Bonds3

About 4-[(4-bromo-2-chlorophenoxy)methyl]-7-methylchromen-2-one

4-[(4-bromo-2-chlorophenoxy)methyl]-7-methylchromen-2-one (PubChem CID 3390826) has the molecular formula C17H12BrClO3 and a molecular weight of 379.64 g/mol. Its IUPAC name is 4-[(4-bromo-2-chlorophenoxy)methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[(4-bromo-2-chlorophenoxy)methyl]-7-methylchromen-2-one
PubChem CID3390826
Molecular FormulaC17H12BrClO3
Molecular Weight379.64 g/mol
Exact Mass377.97
IUPAC Name4-[(4-bromo-2-chlorophenoxy)methyl]-7-methylchromen-2-one
SMILESCc1ccc2c(COc3ccc(Br)cc3Cl)cc(=O)oc2c1
InChIInChI=1S/C17H12BrClO3/c1-10-2-4-13-11(7-17(20)22-16(13)6-10)9-21-15-5-3-12(18)8-14(15)19/h2-8H,9H2,1H3
InChIKeyIQEDOSFQOYNOSW-UHFFFAOYSA-N
XLogP5.10
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.64
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-4-[(2-bromophenoxy)methyl]chromen-2-one
CID 16518107
4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methylchromen-2-one
CID 3491002
4-[(2-chloro-4-fluorophenoxy)methyl]-7-hydroxychromen-2-one
CID 8512465
4-[(2-acetylphenoxy)methyl]-7-methylchromen-2-one
CID 7859252
6-methyl-4-[(2,4,6-tribromophenoxy)methyl]chromen-2-one
CID 25194311
4-[(2-chlorophenoxy)methyl]-7-ethylchromen-2-one
CID 7815926
7-methyl-4-(quinolin-8-yloxymethyl)chromen-2-one
CID 134693453
4-[(4-methoxy-2-nitrophenoxy)methyl]-7-methylchromen-2-one
CID 7473378
6,7-dimethyl-4-[(2,4,5-trichlorophenoxy)methyl]chromen-2-one
CID 7832785
(7-bromo-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 16513467
1-[(2-bromo-4-methylphenoxy)methyl]benzo[f]chromen-3-one
CID 7995735
4-[(2,4-dichlorophenoxy)methyl]-7-hydroxy-8-methylchromen-2-one
CID 18291345

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-chlorophenoxy)methyl]-7-methylchromen-2-one?
The IUPAC name of 4-[(4-bromo-2-chlorophenoxy)methyl]-7-methylchromen-2-one (CID 3390826) is 4-[(4-bromo-2-chlorophenoxy)methyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[(4-bromo-2-chlorophenoxy)methyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[(4-bromo-2-chlorophenoxy)methyl]-7-methylchromen-2-one is Cc1ccc2c(COc3ccc(Br)cc3Cl)cc(=O)oc2c1.
What is the InChIKey of 4-[(4-bromo-2-chlorophenoxy)methyl]-7-methylchromen-2-one?
The InChIKey is IQEDOSFQOYNOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClO3/c1-10-2-4-13-11(7-17(20)22-16(13)6-10)9-21-15-5-3-12(18)8-14(15)19/h2-8H,9H2,1H3.
What are the key properties of 4-[(4-bromo-2-chlorophenoxy)methyl]-7-methylchromen-2-one?
4-[(4-bromo-2-chlorophenoxy)methyl]-7-methylchromen-2-one has a molecular weight of 379.64 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-chlorophenoxy)methyl]-7-methylchromen-2-one is sourced from PubChem (CID 3390826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).