2-(3-bromophenyl)-6-methyl-5,9-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione

C22H13BrO4 — CID 122374845

IUPAC2-(3-bromophenyl)-6-methyl-5,9-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
SMILESCc1cc2c(c(=O)o1)C(c1cccc(Br)c1)C1=C(O2)c2ccccc2C1=O
InChIInChI=1S/C22H13BrO4/c1-11-9-16-18(22(25)26-11)17(12-5-4-6-13(23)10-12)19-20(24)14-7-2-3-8-15(14)21(19)27-16/h2-10,17H,1H3
InChIKeySZAFGGQMJVOEPN-UHFFFAOYSA-N
MW421.25 g/mol
LogP4.84
Rot. Bonds1

About 2-(3-bromophenyl)-6-methyl-5,9-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione

2-(3-bromophenyl)-6-methyl-5,9-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione (PubChem CID 122374845) has the molecular formula C22H13BrO4 and a molecular weight of 421.25 g/mol. Its IUPAC name is 2-(3-bromophenyl)-6-methyl-5,9-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione.

Molecular Properties

Compound Name2-(3-bromophenyl)-6-methyl-5,9-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
PubChem CID122374845
Molecular FormulaC22H13BrO4
Molecular Weight421.25 g/mol
Exact Mass420.00
IUPAC Name2-(3-bromophenyl)-6-methyl-5,9-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
SMILESCc1cc2c(c(=O)o1)C(c1cccc(Br)c1)C1=C(O2)c2ccccc2C1=O
InChIInChI=1S/C22H13BrO4/c1-11-9-16-18(22(25)26-11)17(12-5-4-6-13(23)10-12)19-20(24)14-7-2-3-8-15(14)21(19)27-16/h2-10,17H,1H3
InChIKeySZAFGGQMJVOEPN-UHFFFAOYSA-N
XLogP4.84
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3-bromophenyl)-6-methyl-5,9-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-amino-4-(3-bromophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate
CID 3585307
4-(3-bromophenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile
CID 3554989
20-hydroxy-18-methyl-12-(4-methylphenyl)-2,15-dioxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),3(11),4,6,8,14(19),17,20-octaene-10,16-dione
CID 164576357
13-(4-bromophenyl)-2-oxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaene-10,11-dione
CID 122205322
12-(3-bromophenyl)-3-methyl-2,5-diphenyl-12H-naphtho[3,2-b][1,6]naphthyridine-1,6,11-trione
CID 162417200
9-(4-fluorophenyl)-5,13-dimethyl-2,6,12-trioxatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,13-tetraene-7,11-dione
CID 5120629
(4S)-2-amino-7-methyl-5-oxo-4-(3-phenoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1099072
2-amino-4-(4-bromo-2-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 5118416
(4S)-2-amino-7-methyl-4-naphthalen-2-yl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 791725
(4R)-2-amino-4-[3-(4-chlorophenoxy)phenyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1377514
(4S)-2-amino-7-methyl-5-oxo-4-(4-phenylphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1068159
3,4-bis(3-bromophenyl)-1-methyl-4H-benzo[h]cinnoline-5,6-dione
CID 132563166

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-6-methyl-5,9-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione?
The IUPAC name of 2-(3-bromophenyl)-6-methyl-5,9-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione (CID 122374845) is 2-(3-bromophenyl)-6-methyl-5,9-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione.
What is the SMILES notation for 2-(3-bromophenyl)-6-methyl-5,9-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione?
The canonical SMILES for 2-(3-bromophenyl)-6-methyl-5,9-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione is Cc1cc2c(c(=O)o1)C(c1cccc(Br)c1)C1=C(O2)c2ccccc2C1=O.
What is the InChIKey of 2-(3-bromophenyl)-6-methyl-5,9-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione?
The InChIKey is SZAFGGQMJVOEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrO4/c1-11-9-16-18(22(25)26-11)17(12-5-4-6-13(23)10-12)19-20(24)14-7-2-3-8-15(14)21(19)27-16/h2-10,17H,1H3.
What are the key properties of 2-(3-bromophenyl)-6-methyl-5,9-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione?
2-(3-bromophenyl)-6-methyl-5,9-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione has a molecular weight of 421.25 g/mol, XLogP of 4.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-6-methyl-5,9-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione is sourced from PubChem (CID 122374845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).