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

C19H11BrF2O2 — CID 24806236

IUPAC8-bromo-1-(3,4-difluorophenyl)-1,2-dihydrobenzo[f]chromen-3-one
SMILESO=C1CC(c2ccc(F)c(F)c2)c2c(ccc3cc(Br)ccc23)O1
InChIInChI=1S/C19H11BrF2O2/c20-12-3-4-13-10(7-12)2-6-17-19(13)14(9-18(23)24-17)11-1-5-15(21)16(22)8-11/h1-8,14H,9H2
InChIKeyMNFPVGPCPUSMGV-UHFFFAOYSA-N
MW389.20 g/mol
LogP5.32
Rot. Bonds1

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

8-bromo-1-(3,4-difluorophenyl)-1,2-dihydrobenzo[f]chromen-3-one (PubChem CID 24806236) has the molecular formula C19H11BrF2O2 and a molecular weight of 389.20 g/mol. Its IUPAC name is 8-bromo-1-(3,4-difluorophenyl)-1,2-dihydrobenzo[f]chromen-3-one.

Molecular Properties

Compound Name8-bromo-1-(3,4-difluorophenyl)-1,2-dihydrobenzo[f]chromen-3-one
PubChem CID24806236
Molecular FormulaC19H11BrF2O2
Molecular Weight389.20 g/mol
Exact Mass387.99
IUPAC Name8-bromo-1-(3,4-difluorophenyl)-1,2-dihydrobenzo[f]chromen-3-one
SMILESO=C1CC(c2ccc(F)c(F)c2)c2c(ccc3cc(Br)ccc23)O1
InChIInChI=1S/C19H11BrF2O2/c20-12-3-4-13-10(7-12)2-6-17-19(13)14(9-18(23)24-17)11-1-5-15(21)16(22)8-11/h1-8,14H,9H2
InChIKeyMNFPVGPCPUSMGV-UHFFFAOYSA-N
XLogP5.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.20
LogP ≤ 55.32
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-(3,4-difluorophenyl)-1,2-dihydrobenzo[f]chromen-3-one?
The IUPAC name of 8-bromo-1-(3,4-difluorophenyl)-1,2-dihydrobenzo[f]chromen-3-one (CID 24806236) is 8-bromo-1-(3,4-difluorophenyl)-1,2-dihydrobenzo[f]chromen-3-one.
What is the SMILES notation for 8-bromo-1-(3,4-difluorophenyl)-1,2-dihydrobenzo[f]chromen-3-one?
The canonical SMILES for 8-bromo-1-(3,4-difluorophenyl)-1,2-dihydrobenzo[f]chromen-3-one is O=C1CC(c2ccc(F)c(F)c2)c2c(ccc3cc(Br)ccc23)O1.
What is the InChIKey of 8-bromo-1-(3,4-difluorophenyl)-1,2-dihydrobenzo[f]chromen-3-one?
The InChIKey is MNFPVGPCPUSMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrF2O2/c20-12-3-4-13-10(7-12)2-6-17-19(13)14(9-18(23)24-17)11-1-5-15(21)16(22)8-11/h1-8,14H,9H2.
What are the key properties of 8-bromo-1-(3,4-difluorophenyl)-1,2-dihydrobenzo[f]chromen-3-one?
8-bromo-1-(3,4-difluorophenyl)-1,2-dihydrobenzo[f]chromen-3-one has a molecular weight of 389.20 g/mol, XLogP of 5.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-(3,4-difluorophenyl)-1,2-dihydrobenzo[f]chromen-3-one is sourced from PubChem (CID 24806236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).