8-bromo-1-(4-tert-butylphenyl)-1,2-dihydrobenzo[f]chromen-3-one

C23H21BrO2 — CID 24806428

IUPAC8-bromo-1-(4-tert-butylphenyl)-1,2-dihydrobenzo[f]chromen-3-one
SMILESCC(C)(C)c1ccc(C2CC(=O)Oc3ccc4cc(Br)ccc4c32)cc1
InChIInChI=1S/C23H21BrO2/c1-23(2,3)16-7-4-14(5-8-16)19-13-21(25)26-20-11-6-15-12-17(24)9-10-18(15)22(19)20/h4-12,19H,13H2,1-3H3
InChIKeyCCLHVFIUHMVKDB-UHFFFAOYSA-N
MW409.32 g/mol
LogP6.34
Rot. Bonds1

About 8-bromo-1-(4-tert-butylphenyl)-1,2-dihydrobenzo[f]chromen-3-one

8-bromo-1-(4-tert-butylphenyl)-1,2-dihydrobenzo[f]chromen-3-one (PubChem CID 24806428) has the molecular formula C23H21BrO2 and a molecular weight of 409.32 g/mol. Its IUPAC name is 8-bromo-1-(4-tert-butylphenyl)-1,2-dihydrobenzo[f]chromen-3-one.

Molecular Properties

Compound Name8-bromo-1-(4-tert-butylphenyl)-1,2-dihydrobenzo[f]chromen-3-one
PubChem CID24806428
Molecular FormulaC23H21BrO2
Molecular Weight409.32 g/mol
Exact Mass408.07
IUPAC Name8-bromo-1-(4-tert-butylphenyl)-1,2-dihydrobenzo[f]chromen-3-one
SMILESCC(C)(C)c1ccc(C2CC(=O)Oc3ccc4cc(Br)ccc4c32)cc1
InChIInChI=1S/C23H21BrO2/c1-23(2,3)16-7-4-14(5-8-16)19-13-21(25)26-20-11-6-15-12-17(24)9-10-18(15)22(19)20/h4-12,19H,13H2,1-3H3
InChIKeyCCLHVFIUHMVKDB-UHFFFAOYSA-N
XLogP6.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.32
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-(4-tert-butylphenyl)-1,2-dihydrobenzo[f]chromen-3-one?
The IUPAC name of 8-bromo-1-(4-tert-butylphenyl)-1,2-dihydrobenzo[f]chromen-3-one (CID 24806428) is 8-bromo-1-(4-tert-butylphenyl)-1,2-dihydrobenzo[f]chromen-3-one.
What is the SMILES notation for 8-bromo-1-(4-tert-butylphenyl)-1,2-dihydrobenzo[f]chromen-3-one?
The canonical SMILES for 8-bromo-1-(4-tert-butylphenyl)-1,2-dihydrobenzo[f]chromen-3-one is CC(C)(C)c1ccc(C2CC(=O)Oc3ccc4cc(Br)ccc4c32)cc1.
What is the InChIKey of 8-bromo-1-(4-tert-butylphenyl)-1,2-dihydrobenzo[f]chromen-3-one?
The InChIKey is CCLHVFIUHMVKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrO2/c1-23(2,3)16-7-4-14(5-8-16)19-13-21(25)26-20-11-6-15-12-17(24)9-10-18(15)22(19)20/h4-12,19H,13H2,1-3H3.
What are the key properties of 8-bromo-1-(4-tert-butylphenyl)-1,2-dihydrobenzo[f]chromen-3-one?
8-bromo-1-(4-tert-butylphenyl)-1,2-dihydrobenzo[f]chromen-3-one has a molecular weight of 409.32 g/mol, XLogP of 6.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-(4-tert-butylphenyl)-1,2-dihydrobenzo[f]chromen-3-one is sourced from PubChem (CID 24806428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).