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

C27H15BrO3 — CID 122205322

IUPAC13-(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
SMILESO=C1C(=O)c2ccccc2C2=C1C(c1ccc(Br)cc1)c1c(ccc3ccccc13)O2
InChIInChI=1S/C27H15BrO3/c28-17-12-9-16(10-13-17)22-23-18-6-2-1-5-15(18)11-14-21(23)31-27-20-8-4-3-7-19(20)25(29)26(30)24(22)27/h1-14,22H
InChIKeyTUEBSDLPBCJZHG-UHFFFAOYSA-N
MW467.32 g/mol
LogP6.30
Rot. Bonds1

About 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

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 (PubChem CID 122205322) has the molecular formula C27H15BrO3 and a molecular weight of 467.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-(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
PubChem CID122205322
Molecular FormulaC27H15BrO3
Molecular Weight467.32 g/mol
Exact Mass466.02
IUPAC Name13-(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
SMILESO=C1C(=O)c2ccccc2C2=C1C(c1ccc(Br)cc1)c1c(ccc3ccccc13)O2
InChIInChI=1S/C27H15BrO3/c28-17-12-9-16(10-13-17)22-23-18-6-2-1-5-15(18)11-14-21(23)31-27-20-8-4-3-7-19(20)25(29)26(30)24(22)27/h1-14,22H
InChIKeyTUEBSDLPBCJZHG-UHFFFAOYSA-N
XLogP6.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.32
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 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 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

18-(4-bromophenyl)-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-one
CID 3884035
2-[4-(10-phenylanthracen-9-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 146578133
2-(4-phenanthren-9-ylphenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 146578169
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
2-(4-chlorophenyl)-11-hydroxy-13-oxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4,6,8,10,16,18,20-nonaene-15,22-dione
CID 155803560
methyl (1S)-1-(4-bromophenyl)-1H-benzo[f]chromene-3-carboxylate
CID 102034723
12-(4-methoxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 101493789
4-(4-bromophenyl)-2-methyl-5,6-dioxo-1,4-dihydrobenzo[h]quinoline-3-carbonitrile
CID 122214245
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
2-methylidene-1-[4-(trifluoromethyl)phenyl]-1H-benzo[e][1]benzofuran
CID 132583802
9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 42642778
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 146578778

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C(=O)c2ccccc2C2=C1C(c1ccc(Br)cc1)c1c(ccc3ccccc13)O2.
What is the InChIKey of 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?
The InChIKey is TUEBSDLPBCJZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15BrO3/c28-17-12-9-16(10-13-17)22-23-18-6-2-1-5-15(18)11-14-21(23)31-27-20-8-4-3-7-19(20)25(29)26(30)24(22)27/h1-14,22H.
What are the key properties of 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?
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 has a molecular weight of 467.32 g/mol, XLogP of 6.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122205322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).