3-bromo-4-methyl-7-phenacyloxychromen-2-one

C18H13BrO4 — CID 46197762

IUPAC3-bromo-4-methyl-7-phenacyloxychromen-2-one
SMILESCc1c(Br)c(=O)oc2cc(OCC(=O)c3ccccc3)ccc12
InChIInChI=1S/C18H13BrO4/c1-11-14-8-7-13(9-16(14)23-18(21)17(11)19)22-10-15(20)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyGTZDMTDSNYOFSO-UHFFFAOYSA-N
MW373.20 g/mol
LogP4.13
Rot. Bonds4

About 3-bromo-4-methyl-7-phenacyloxychromen-2-one

3-bromo-4-methyl-7-phenacyloxychromen-2-one (PubChem CID 46197762) has the molecular formula C18H13BrO4 and a molecular weight of 373.20 g/mol. Its IUPAC name is 3-bromo-4-methyl-7-phenacyloxychromen-2-one.

Molecular Properties

Compound Name3-bromo-4-methyl-7-phenacyloxychromen-2-one
PubChem CID46197762
Molecular FormulaC18H13BrO4
Molecular Weight373.20 g/mol
Exact Mass372.00
IUPAC Name3-bromo-4-methyl-7-phenacyloxychromen-2-one
SMILESCc1c(Br)c(=O)oc2cc(OCC(=O)c3ccccc3)ccc12
InChIInChI=1S/C18H13BrO4/c1-11-14-8-7-13(9-16(14)23-18(21)17(11)19)22-10-15(20)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKeyGTZDMTDSNYOFSO-UHFFFAOYSA-N
XLogP4.13
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 54.13
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-ethyl-4-methyl-7-phenacyloxychromen-2-one
CID 879355
3-ethyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 1307332
3-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxochromen-3-yl]propanoic acid
CID 135373412
7-[2-(4-methylphenyl)-2-oxoethoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 777549
3,4-dimethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 11843295
2-(3-bromo-2-oxo-4-propylchromen-7-yl)oxyacetic acid
CID 7061909
(3-bromo-2-oxo-7-phenylmethoxychromen-4-yl) acetate
CID 46845317
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid
CID 725775
4-methyl-7-(2-naphthalen-2-yl-2-oxoethoxy)chromen-2-one
CID 882295
2-(4-phenacyloxyphenoxy)-1-phenylethanone
CID 962120
tert-butyl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 883280
propan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 882841

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-7-phenacyloxychromen-2-one?
The IUPAC name of 3-bromo-4-methyl-7-phenacyloxychromen-2-one (CID 46197762) is 3-bromo-4-methyl-7-phenacyloxychromen-2-one.
What is the SMILES notation for 3-bromo-4-methyl-7-phenacyloxychromen-2-one?
The canonical SMILES for 3-bromo-4-methyl-7-phenacyloxychromen-2-one is Cc1c(Br)c(=O)oc2cc(OCC(=O)c3ccccc3)ccc12.
What is the InChIKey of 3-bromo-4-methyl-7-phenacyloxychromen-2-one?
The InChIKey is GTZDMTDSNYOFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrO4/c1-11-14-8-7-13(9-16(14)23-18(21)17(11)19)22-10-15(20)12-5-3-2-4-6-12/h2-9H,10H2,1H3.
What are the key properties of 3-bromo-4-methyl-7-phenacyloxychromen-2-one?
3-bromo-4-methyl-7-phenacyloxychromen-2-one has a molecular weight of 373.20 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-7-phenacyloxychromen-2-one is sourced from PubChem (CID 46197762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).