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

C18H15BrO4 — CID 46933991

IUPAC8-bromo-3-(3,5-dimethoxyphenyl)-6-methylchromen-2-one
SMILESCOc1cc(OC)cc(-c2cc3cc(C)cc(Br)c3oc2=O)c1
InChIInChI=1S/C18H15BrO4/c1-10-4-12-8-15(18(20)23-17(12)16(19)5-10)11-6-13(21-2)9-14(7-11)22-3/h4-9H,1-3H3
InChIKeyPURLVMATZXIIPN-UHFFFAOYSA-N
MW375.22 g/mol
LogP4.55
Rot. Bonds3

About 8-bromo-3-(3,5-dimethoxyphenyl)-6-methylchromen-2-one

8-bromo-3-(3,5-dimethoxyphenyl)-6-methylchromen-2-one (PubChem CID 46933991) has the molecular formula C18H15BrO4 and a molecular weight of 375.22 g/mol. Its IUPAC name is 8-bromo-3-(3,5-dimethoxyphenyl)-6-methylchromen-2-one.

Molecular Properties

Compound Name8-bromo-3-(3,5-dimethoxyphenyl)-6-methylchromen-2-one
PubChem CID46933991
Molecular FormulaC18H15BrO4
Molecular Weight375.22 g/mol
Exact Mass374.02
IUPAC Name8-bromo-3-(3,5-dimethoxyphenyl)-6-methylchromen-2-one
SMILESCOc1cc(OC)cc(-c2cc3cc(C)cc(Br)c3oc2=O)c1
InChIInChI=1S/C18H15BrO4/c1-10-4-12-8-15(18(20)23-17(12)16(19)5-10)11-6-13(21-2)9-14(7-11)22-3/h4-9H,1-3H3
InChIKeyPURLVMATZXIIPN-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

6,8-dibromo-3-(4-methoxyphenyl)chromen-2-one
CID 86702313
3-(4-methoxyphenyl)-6-methylbenzo[h]chromen-2-one
CID 53248702
3-(4-bromophenyl)-7-methoxychromen-2-one
CID 688900
8-bromo-3-(4-ethoxyphenyl)-6-(1-fluoroethoxy)chromen-2-one
CID 121414347
7-methoxy-3-(4-methylphenyl)chromen-2-one
CID 73211962
2-[8-bromo-3-(4-ethoxyphenyl)-2-oxochromen-6-yl]oxyethyl thiohypofluorite
CID 145102741
6-bromo-3-(4-fluorophenyl)-8-methoxychromen-2-one
CID 118723876
1-(7-bromo-5-methyl-1-benzofuran-2-yl)ethanamine
CID 65438612
6,8-dibromo-3-(2-methyl-1,3-thiazol-4-yl)chromen-2-one
CID 1111914
7-methoxy-3-(3-methylphenyl)chromen-2-one
CID 87584032
6,8-dichloro-3-(3,4,5-trimethoxyphenyl)chromen-2-one
CID 155815336
3-[4-[4-[2,6-bis(6,8-dibromo-2-oxochromen-3-yl)-4-pyridinyl]phenyl]-6-(6,8-dibromo-2-oxochromen-3-yl)-2-pyridinyl]-6,8-dibromochromen-2-one
CID 155814358

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-(3,5-dimethoxyphenyl)-6-methylchromen-2-one?
The IUPAC name of 8-bromo-3-(3,5-dimethoxyphenyl)-6-methylchromen-2-one (CID 46933991) is 8-bromo-3-(3,5-dimethoxyphenyl)-6-methylchromen-2-one.
What is the SMILES notation for 8-bromo-3-(3,5-dimethoxyphenyl)-6-methylchromen-2-one?
The canonical SMILES for 8-bromo-3-(3,5-dimethoxyphenyl)-6-methylchromen-2-one is COc1cc(OC)cc(-c2cc3cc(C)cc(Br)c3oc2=O)c1.
What is the InChIKey of 8-bromo-3-(3,5-dimethoxyphenyl)-6-methylchromen-2-one?
The InChIKey is PURLVMATZXIIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO4/c1-10-4-12-8-15(18(20)23-17(12)16(19)5-10)11-6-13(21-2)9-14(7-11)22-3/h4-9H,1-3H3.
What are the key properties of 8-bromo-3-(3,5-dimethoxyphenyl)-6-methylchromen-2-one?
8-bromo-3-(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 8-bromo-3-(3,5-dimethoxyphenyl)-6-methylchromen-2-one is sourced from PubChem (CID 46933991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).