8-benzoyl-9-(2-bromophenyl)-4-methylfuro[2,3-h]chromen-2-one

C25H15BrO4 — CID 44599246

IUPAC8-benzoyl-9-(2-bromophenyl)-4-methylfuro[2,3-h]chromen-2-one
SMILESCc1cc(=O)oc2c1ccc1oc(C(=O)c3ccccc3)c(-c3ccccc3Br)c12
InChIInChI=1S/C25H15BrO4/c1-14-13-20(27)30-24-16(14)11-12-19-22(24)21(17-9-5-6-10-18(17)26)25(29-19)23(28)15-7-3-2-4-8-15/h2-13H,1H3
InChIKeyRREPDMIVTGULGM-UHFFFAOYSA-N
MW459.30 g/mol
LogP6.51
Rot. Bonds3

About 8-benzoyl-9-(2-bromophenyl)-4-methylfuro[2,3-h]chromen-2-one

8-benzoyl-9-(2-bromophenyl)-4-methylfuro[2,3-h]chromen-2-one (PubChem CID 44599246) has the molecular formula C25H15BrO4 and a molecular weight of 459.30 g/mol. Its IUPAC name is 8-benzoyl-9-(2-bromophenyl)-4-methylfuro[2,3-h]chromen-2-one.

Molecular Properties

Compound Name8-benzoyl-9-(2-bromophenyl)-4-methylfuro[2,3-h]chromen-2-one
PubChem CID44599246
Molecular FormulaC25H15BrO4
Molecular Weight459.30 g/mol
Exact Mass458.02
IUPAC Name8-benzoyl-9-(2-bromophenyl)-4-methylfuro[2,3-h]chromen-2-one
SMILESCc1cc(=O)oc2c1ccc1oc(C(=O)c3ccccc3)c(-c3ccccc3Br)c12
InChIInChI=1S/C25H15BrO4/c1-14-13-20(27)30-24-16(14)11-12-19-22(24)21(17-9-5-6-10-18(17)26)25(29-19)23(28)15-7-3-2-4-8-15/h2-13H,1H3
InChIKeyRREPDMIVTGULGM-UHFFFAOYSA-N
XLogP6.51
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.30
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-benzoyl-9-(2-bromophenyl)-4-methylfuro[2,3-h]chromen-2-one?
The IUPAC name of 8-benzoyl-9-(2-bromophenyl)-4-methylfuro[2,3-h]chromen-2-one (CID 44599246) is 8-benzoyl-9-(2-bromophenyl)-4-methylfuro[2,3-h]chromen-2-one.
What is the SMILES notation for 8-benzoyl-9-(2-bromophenyl)-4-methylfuro[2,3-h]chromen-2-one?
The canonical SMILES for 8-benzoyl-9-(2-bromophenyl)-4-methylfuro[2,3-h]chromen-2-one is Cc1cc(=O)oc2c1ccc1oc(C(=O)c3ccccc3)c(-c3ccccc3Br)c12.
What is the InChIKey of 8-benzoyl-9-(2-bromophenyl)-4-methylfuro[2,3-h]chromen-2-one?
The InChIKey is RREPDMIVTGULGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15BrO4/c1-14-13-20(27)30-24-16(14)11-12-19-22(24)21(17-9-5-6-10-18(17)26)25(29-19)23(28)15-7-3-2-4-8-15/h2-13H,1H3.
What are the key properties of 8-benzoyl-9-(2-bromophenyl)-4-methylfuro[2,3-h]chromen-2-one?
8-benzoyl-9-(2-bromophenyl)-4-methylfuro[2,3-h]chromen-2-one has a molecular weight of 459.30 g/mol, XLogP of 6.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzoyl-9-(2-bromophenyl)-4-methylfuro[2,3-h]chromen-2-one is sourced from PubChem (CID 44599246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).