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

C21H17BrO3 — CID 24806432

IUPAC8-bromo-1-(3-methoxy-4-methylphenyl)-1,2-dihydrobenzo[f]chromen-3-one
SMILESCOc1cc(C2CC(=O)Oc3ccc4cc(Br)ccc4c32)ccc1C
InChIInChI=1S/C21H17BrO3/c1-12-3-4-14(10-19(12)24-2)17-11-20(23)25-18-8-5-13-9-15(22)6-7-16(13)21(17)18/h3-10,17H,11H2,1-2H3
InChIKeyKXYBMVHHYBRICU-UHFFFAOYSA-N
MW397.27 g/mol
LogP5.36
Rot. Bonds2

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

8-bromo-1-(3-methoxy-4-methylphenyl)-1,2-dihydrobenzo[f]chromen-3-one (PubChem CID 24806432) has the molecular formula C21H17BrO3 and a molecular weight of 397.27 g/mol. Its IUPAC name is 8-bromo-1-(3-methoxy-4-methylphenyl)-1,2-dihydrobenzo[f]chromen-3-one.

Molecular Properties

Compound Name8-bromo-1-(3-methoxy-4-methylphenyl)-1,2-dihydrobenzo[f]chromen-3-one
PubChem CID24806432
Molecular FormulaC21H17BrO3
Molecular Weight397.27 g/mol
Exact Mass396.04
IUPAC Name8-bromo-1-(3-methoxy-4-methylphenyl)-1,2-dihydrobenzo[f]chromen-3-one
SMILESCOc1cc(C2CC(=O)Oc3ccc4cc(Br)ccc4c32)ccc1C
InChIInChI=1S/C21H17BrO3/c1-12-3-4-14(10-19(12)24-2)17-11-20(23)25-18-8-5-13-9-15(22)6-7-16(13)21(17)18/h3-10,17H,11H2,1-2H3
InChIKeyKXYBMVHHYBRICU-UHFFFAOYSA-N
XLogP5.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.27
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-methoxy-4-methylphenyl)-1,2-dihydrobenzo[f]chromen-3-one?
The IUPAC name of 8-bromo-1-(3-methoxy-4-methylphenyl)-1,2-dihydrobenzo[f]chromen-3-one (CID 24806432) is 8-bromo-1-(3-methoxy-4-methylphenyl)-1,2-dihydrobenzo[f]chromen-3-one.
What is the SMILES notation for 8-bromo-1-(3-methoxy-4-methylphenyl)-1,2-dihydrobenzo[f]chromen-3-one?
The canonical SMILES for 8-bromo-1-(3-methoxy-4-methylphenyl)-1,2-dihydrobenzo[f]chromen-3-one is COc1cc(C2CC(=O)Oc3ccc4cc(Br)ccc4c32)ccc1C.
What is the InChIKey of 8-bromo-1-(3-methoxy-4-methylphenyl)-1,2-dihydrobenzo[f]chromen-3-one?
The InChIKey is KXYBMVHHYBRICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrO3/c1-12-3-4-14(10-19(12)24-2)17-11-20(23)25-18-8-5-13-9-15(22)6-7-16(13)21(17)18/h3-10,17H,11H2,1-2H3.
What are the key properties of 8-bromo-1-(3-methoxy-4-methylphenyl)-1,2-dihydrobenzo[f]chromen-3-one?
8-bromo-1-(3-methoxy-4-methylphenyl)-1,2-dihydrobenzo[f]chromen-3-one has a molecular weight of 397.27 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-(3-methoxy-4-methylphenyl)-1,2-dihydrobenzo[f]chromen-3-one is sourced from PubChem (CID 24806432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).