9a-(2-bromo-5-methoxybenzoyl)-2,3-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione

C24H21BrO4 — CID 146035839

IUPAC9a-(2-bromo-5-methoxybenzoyl)-2,3-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione
SMILESCOc1ccc(Br)c(C(=O)C23CC(C)=C(C)CC2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C24H21BrO4/c1-13-10-19-21(26)16-6-4-5-7-17(16)22(27)24(19,12-14(13)2)23(28)18-11-15(29-3)8-9-20(18)25/h4-9,11,19H,10,12H2,1-3H3
InChIKeyUKTGPOJWCWJQMV-UHFFFAOYSA-N
MW453.33 g/mol
LogP5.45
Rot. Bonds3

About 9a-(2-bromo-5-methoxybenzoyl)-2,3-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione

9a-(2-bromo-5-methoxybenzoyl)-2,3-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione (PubChem CID 146035839) has the molecular formula C24H21BrO4 and a molecular weight of 453.33 g/mol. Its IUPAC name is 9a-(2-bromo-5-methoxybenzoyl)-2,3-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione.

Molecular Properties

Compound Name9a-(2-bromo-5-methoxybenzoyl)-2,3-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione
PubChem CID146035839
Molecular FormulaC24H21BrO4
Molecular Weight453.33 g/mol
Exact Mass452.06
IUPAC Name9a-(2-bromo-5-methoxybenzoyl)-2,3-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione
SMILESCOc1ccc(Br)c(C(=O)C23CC(C)=C(C)CC2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C24H21BrO4/c1-13-10-19-21(26)16-6-4-5-7-17(16)22(27)24(19,12-14(13)2)23(28)18-11-15(29-3)8-9-20(18)25/h4-9,11,19H,10,12H2,1-3H3
InChIKeyUKTGPOJWCWJQMV-UHFFFAOYSA-N
XLogP5.45
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.33
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9a-(2-bromo-5-methoxybenzoyl)-2,3-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione?
The IUPAC name of 9a-(2-bromo-5-methoxybenzoyl)-2,3-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione (CID 146035839) is 9a-(2-bromo-5-methoxybenzoyl)-2,3-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione.
What is the SMILES notation for 9a-(2-bromo-5-methoxybenzoyl)-2,3-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione?
The canonical SMILES for 9a-(2-bromo-5-methoxybenzoyl)-2,3-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione is COc1ccc(Br)c(C(=O)C23CC(C)=C(C)CC2C(=O)c2ccccc2C3=O)c1.
What is the InChIKey of 9a-(2-bromo-5-methoxybenzoyl)-2,3-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione?
The InChIKey is UKTGPOJWCWJQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrO4/c1-13-10-19-21(26)16-6-4-5-7-17(16)22(27)24(19,12-14(13)2)23(28)18-11-15(29-3)8-9-20(18)25/h4-9,11,19H,10,12H2,1-3H3.
What are the key properties of 9a-(2-bromo-5-methoxybenzoyl)-2,3-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione?
9a-(2-bromo-5-methoxybenzoyl)-2,3-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione has a molecular weight of 453.33 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9a-(2-bromo-5-methoxybenzoyl)-2,3-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione is sourced from PubChem (CID 146035839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).