3-(2-bromo-3,5-dimethoxyphenyl)-6-methylchromen-2-one

C18H15BrO4 — CID 56594234

IUPAC3-(2-bromo-3,5-dimethoxyphenyl)-6-methylchromen-2-one
SMILESCOc1cc(OC)c(Br)c(-c2cc3cc(C)ccc3oc2=O)c1
InChIInChI=1S/C18H15BrO4/c1-10-4-5-15-11(6-10)7-14(18(20)23-15)13-8-12(21-2)9-16(22-3)17(13)19/h4-9H,1-3H3
InChIKeySDQNCIIRQFGVMP-UHFFFAOYSA-N
MW375.22 g/mol
LogP4.55
Rot. Bonds3

About 3-(2-bromo-3,5-dimethoxyphenyl)-6-methylchromen-2-one

3-(2-bromo-3,5-dimethoxyphenyl)-6-methylchromen-2-one (PubChem CID 56594234) has the molecular formula C18H15BrO4 and a molecular weight of 375.22 g/mol. Its IUPAC name is 3-(2-bromo-3,5-dimethoxyphenyl)-6-methylchromen-2-one.

Molecular Properties

Compound Name3-(2-bromo-3,5-dimethoxyphenyl)-6-methylchromen-2-one
PubChem CID56594234
Molecular FormulaC18H15BrO4
Molecular Weight375.22 g/mol
Exact Mass374.02
IUPAC Name3-(2-bromo-3,5-dimethoxyphenyl)-6-methylchromen-2-one
SMILESCOc1cc(OC)c(Br)c(-c2cc3cc(C)ccc3oc2=O)c1
InChIInChI=1S/C18H15BrO4/c1-10-4-5-15-11(6-10)7-14(18(20)23-15)13-8-12(21-2)9-16(22-3)17(13)19/h4-9H,1-3H3
InChIKeySDQNCIIRQFGVMP-UHFFFAOYSA-N
XLogP4.55
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxyphenyl)-6-methyl-2H-chromen-2-one
CID 44622873
3-(3-Bromo-4-methoxyphenyl)-6-methylchromen-2-one
CID 46847345
3,4-Benzo-7-(beta-bromoallyloxy)-8-methylcoumarin
CID 25139469
8-Bromo-6-methyl-3-(4''-methoxyphenyl)coumarin
CID 46933990
4-bromo-3,8-dihydroxy-7-methyl-6H-benzo[c]chromen-6-one
CID 10358677
9-bromo-3-hydroxy-8-methoxy-4-methyl-6H-benzo[c]chromen-6-one
CID 11724477
3-(4-Bromo-3-methoxyphenyl)-6-methylchromen-2-one
CID 56594233
3-(2-Bromophenyl)-6-methylcoumarin
CID 49864488
8-Bromo-6-methyl-3-phenylcoumarin
CID 46933989
8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl 2-bromobenzoate
CID 1185328
3-(3'',5''-Dimethoxy)phenyl-6-methylcumarin
CID 44224195
6-Methyl-3-(3'',4'',5''-trimethoxy)phenylcumarin
CID 46865967

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3,5-dimethoxyphenyl)-6-methylchromen-2-one?
The IUPAC name of 3-(2-bromo-3,5-dimethoxyphenyl)-6-methylchromen-2-one (CID 56594234) is 3-(2-bromo-3,5-dimethoxyphenyl)-6-methylchromen-2-one.
What is the SMILES notation for 3-(2-bromo-3,5-dimethoxyphenyl)-6-methylchromen-2-one?
The canonical SMILES for 3-(2-bromo-3,5-dimethoxyphenyl)-6-methylchromen-2-one is COc1cc(OC)c(Br)c(-c2cc3cc(C)ccc3oc2=O)c1.
What is the InChIKey of 3-(2-bromo-3,5-dimethoxyphenyl)-6-methylchromen-2-one?
The InChIKey is SDQNCIIRQFGVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO4/c1-10-4-5-15-11(6-10)7-14(18(20)23-15)13-8-12(21-2)9-16(22-3)17(13)19/h4-9H,1-3H3.
What are the key properties of 3-(2-bromo-3,5-dimethoxyphenyl)-6-methylchromen-2-one?
3-(2-bromo-3,5-dimethoxyphenyl)-6-methylchromen-2-one has a molecular weight of 375.22 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3,5-dimethoxyphenyl)-6-methylchromen-2-one is sourced from PubChem (CID 56594234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).