5-acetyl-8-bromo-3-methyl-2-phenylchromen-4-one

C18H13BrO3 — CID 174321566

IUPAC5-acetyl-8-bromo-3-methyl-2-phenylchromen-4-one
SMILESCC(=O)c1ccc(Br)c2oc(-c3ccccc3)c(C)c(=O)c12
InChIInChI=1S/C18H13BrO3/c1-10-16(21)15-13(11(2)20)8-9-14(19)18(15)22-17(10)12-6-4-3-5-7-12/h3-9H,1-2H3
InChIKeyNXZMNVCGBDZWPA-UHFFFAOYSA-N
MW357.20 g/mol
LogP4.73
Rot. Bonds2

About 5-acetyl-8-bromo-3-methyl-2-phenylchromen-4-one

5-acetyl-8-bromo-3-methyl-2-phenylchromen-4-one (PubChem CID 174321566) has the molecular formula C18H13BrO3 and a molecular weight of 357.20 g/mol. Its IUPAC name is 5-acetyl-8-bromo-3-methyl-2-phenylchromen-4-one.

Molecular Properties

Compound Name5-acetyl-8-bromo-3-methyl-2-phenylchromen-4-one
PubChem CID174321566
Molecular FormulaC18H13BrO3
Molecular Weight357.20 g/mol
Exact Mass356.00
IUPAC Name5-acetyl-8-bromo-3-methyl-2-phenylchromen-4-one
SMILESCC(=O)c1ccc(Br)c2oc(-c3ccccc3)c(C)c(=O)c12
InChIInChI=1S/C18H13BrO3/c1-10-16(21)15-13(11(2)20)8-9-14(19)18(15)22-17(10)12-6-4-3-5-7-12/h3-9H,1-2H3
InChIKeyNXZMNVCGBDZWPA-UHFFFAOYSA-N
XLogP4.73
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-bromo-2,3-dimethyl-1-benzofuran-4-yl)ethanone
CID 121014942
6-hydroxy-3-methyl-4-oxo-2-phenylchromene-8-carboxylic acid
CID 19972429
N-ethyl-3-methyl-N-(2-methylprop-2-enyl)-4-oxo-2-phenylchromene-8-carboxamide
CID 31832233
8-amino-3-methyl-2-phenylchromen-4-one
CID 19972808
N-tert-butyl-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 8779941
6-acetyl-3-bromo-2-methylbenzaldehyde
CID 171002269
2-methylprop-2-enyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 18098557
N-[2-(4-bromoanilino)-2-oxoethyl]-3-methyl-4-oxo-2-phenylchromene-8-carboxamide
CID 55878876
8-ethyl-3-methyl-2-phenylchromen-4-one
CID 59679615
3,8-dibromo-2-phenylchromen-4-one
CID 91664816
2-methoxyethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 46642244
8-(azepane-1-carbonyl)-3-methyl-2-phenylchromen-4-one
CID 18108125

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-8-bromo-3-methyl-2-phenylchromen-4-one?
The IUPAC name of 5-acetyl-8-bromo-3-methyl-2-phenylchromen-4-one (CID 174321566) is 5-acetyl-8-bromo-3-methyl-2-phenylchromen-4-one.
What is the SMILES notation for 5-acetyl-8-bromo-3-methyl-2-phenylchromen-4-one?
The canonical SMILES for 5-acetyl-8-bromo-3-methyl-2-phenylchromen-4-one is CC(=O)c1ccc(Br)c2oc(-c3ccccc3)c(C)c(=O)c12.
What is the InChIKey of 5-acetyl-8-bromo-3-methyl-2-phenylchromen-4-one?
The InChIKey is NXZMNVCGBDZWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrO3/c1-10-16(21)15-13(11(2)20)8-9-14(19)18(15)22-17(10)12-6-4-3-5-7-12/h3-9H,1-2H3.
What are the key properties of 5-acetyl-8-bromo-3-methyl-2-phenylchromen-4-one?
5-acetyl-8-bromo-3-methyl-2-phenylchromen-4-one has a molecular weight of 357.20 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-8-bromo-3-methyl-2-phenylchromen-4-one is sourced from PubChem (CID 174321566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).