1-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-4-methylphosphanylbutane-1,4-dione

C22H20BrO4P — CID 118967608

IUPAC1-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-4-methylphosphanylbutane-1,4-dione
SMILESCPC(=O)CCC(=O)c1ccc2c(c1)COc1cc3c(cc1-2)CCC(Br)C3=O
InChIInChI=1S/C22H20BrO4P/c1-28-21(25)7-6-19(24)13-2-4-15-14(8-13)11-27-20-10-16-12(9-17(15)20)3-5-18(23)22(16)26/h2,4,8-10,18,28H,3,5-7,11H2,1H3
InChIKeyRVGGBWKSBJSTFO-UHFFFAOYSA-N
MW459.28 g/mol
LogP4.94
Rot. Bonds5

About 1-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-4-methylphosphanylbutane-1,4-dione

1-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-4-methylphosphanylbutane-1,4-dione (PubChem CID 118967608) has the molecular formula C22H20BrO4P and a molecular weight of 459.28 g/mol. Its IUPAC name is 1-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-4-methylphosphanylbutane-1,4-dione.

Molecular Properties

Compound Name1-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-4-methylphosphanylbutane-1,4-dione
PubChem CID118967608
Molecular FormulaC22H20BrO4P
Molecular Weight459.28 g/mol
Exact Mass458.03
IUPAC Name1-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-4-methylphosphanylbutane-1,4-dione
SMILESCPC(=O)CCC(=O)c1ccc2c(c1)COc1cc3c(cc1-2)CCC(Br)C3=O
InChIInChI=1S/C22H20BrO4P/c1-28-21(25)7-6-19(24)13-2-4-15-14(8-13)11-27-20-10-16-12(9-17(15)20)3-5-18(23)22(16)26/h2,4,8-10,18,28H,3,5-7,11H2,1H3
InChIKeyRVGGBWKSBJSTFO-UHFFFAOYSA-N
XLogP4.94
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.28
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-4-methylphosphanylbutane-1,4-dione?
The IUPAC name of 1-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-4-methylphosphanylbutane-1,4-dione (CID 118967608) is 1-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-4-methylphosphanylbutane-1,4-dione.
What is the SMILES notation for 1-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-4-methylphosphanylbutane-1,4-dione?
The canonical SMILES for 1-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-4-methylphosphanylbutane-1,4-dione is CPC(=O)CCC(=O)c1ccc2c(c1)COc1cc3c(cc1-2)CCC(Br)C3=O.
What is the InChIKey of 1-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-4-methylphosphanylbutane-1,4-dione?
The InChIKey is RVGGBWKSBJSTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrO4P/c1-28-21(25)7-6-19(24)13-2-4-15-14(8-13)11-27-20-10-16-12(9-17(15)20)3-5-18(23)22(16)26/h2,4,8-10,18,28H,3,5-7,11H2,1H3.
What are the key properties of 1-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-4-methylphosphanylbutane-1,4-dione?
1-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-4-methylphosphanylbutane-1,4-dione has a molecular weight of 459.28 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-bromo-8-oxo-5,9,10,11-tetrahydronaphtho[2,3-c]isochromen-3-yl)-4-methylphosphanylbutane-1,4-dione is sourced from PubChem (CID 118967608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).