2-[(4-bromophenyl)methyl]-3-methylchromen-4-one

C17H13BrO2 — CID 154713635

IUPAC2-[(4-bromophenyl)methyl]-3-methylchromen-4-one
SMILESCc1c(Cc2ccc(Br)cc2)oc2ccccc2c1=O
InChIInChI=1S/C17H13BrO2/c1-11-16(10-12-6-8-13(18)9-7-12)20-15-5-3-2-4-14(15)17(11)19/h2-9H,10H2,1H3
InChIKeySSAXEURYQREPIR-UHFFFAOYSA-N
MW329.19 g/mol
LogP4.45
Rot. Bonds2

About 2-[(4-bromophenyl)methyl]-3-methylchromen-4-one

2-[(4-bromophenyl)methyl]-3-methylchromen-4-one (PubChem CID 154713635) has the molecular formula C17H13BrO2 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-3-methylchromen-4-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-3-methylchromen-4-one
PubChem CID154713635
Molecular FormulaC17H13BrO2
Molecular Weight329.19 g/mol
Exact Mass328.01
IUPAC Name2-[(4-bromophenyl)methyl]-3-methylchromen-4-one
SMILESCc1c(Cc2ccc(Br)cc2)oc2ccccc2c1=O
InChIInChI=1S/C17H13BrO2/c1-11-16(10-12-6-8-13(18)9-7-12)20-15-5-3-2-4-14(15)17(11)19/h2-9H,10H2,1H3
InChIKeySSAXEURYQREPIR-UHFFFAOYSA-N
XLogP4.45
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-butyl-3-methylchromen-4-one
CID 174299593
2-benzyl-4-oxochromene-3-carbonitrile
CID 102579889
2-(dibromomethyl)-3-methylchromen-4-one
CID 642747
propane;xanthen-9-one
CID 90876458
2-[(4-bromophenyl)methyl]chromeno[4,3-d]pyrimidin-5-one
CID 11462739
1-(4-bromophenyl)-1-(2-ethyl-1-benzofuran-3-yl)-N-methylmethanamine
CID 63504432
3-methyl-4-oxochromene-2-carboxylic acid
CID 14958195
7-bromo-[1]benzofuro[3,2-b]chromen-11-one
CID 153449994
1-(2-benzyl-1-benzofuran-3-yl)ethanone
CID 13024727
2-benzyl-3,6-dimethyl-1-benzofuran-5-amine
CID 67447409
1-benzylxanthen-9-one
CID 18759523
3-bromo-2-[1,2-dibromo-2-(4-methylphenyl)ethyl]chromen-4-one
CID 85435004

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-3-methylchromen-4-one?
The IUPAC name of 2-[(4-bromophenyl)methyl]-3-methylchromen-4-one (CID 154713635) is 2-[(4-bromophenyl)methyl]-3-methylchromen-4-one.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-3-methylchromen-4-one?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-3-methylchromen-4-one is Cc1c(Cc2ccc(Br)cc2)oc2ccccc2c1=O.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-3-methylchromen-4-one?
The InChIKey is SSAXEURYQREPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO2/c1-11-16(10-12-6-8-13(18)9-7-12)20-15-5-3-2-4-14(15)17(11)19/h2-9H,10H2,1H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-3-methylchromen-4-one?
2-[(4-bromophenyl)methyl]-3-methylchromen-4-one has a molecular weight of 329.19 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-3-methylchromen-4-one is sourced from PubChem (CID 154713635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).