3-benzoyl-6-bromo-4-(1-oxo-1-phenylpropan-2-yl)-3,4-dihydrochromen-2-one

C25H19BrO4 — CID 2953177

IUPAC3-benzoyl-6-bromo-4-(1-oxo-1-phenylpropan-2-yl)-3,4-dihydrochromen-2-one
SMILESCC(C(=O)c1ccccc1)C1c2cc(Br)ccc2OC(=O)C1C(=O)c1ccccc1
InChIInChI=1S/C25H19BrO4/c1-15(23(27)16-8-4-2-5-9-16)21-19-14-18(26)12-13-20(19)30-25(29)22(21)24(28)17-10-6-3-7-11-17/h2-15,21-22H,1H3
InChIKeyFHUXCSWUJDKAFP-UHFFFAOYSA-N
MW463.33 g/mol
LogP5.47
Rot. Bonds5

About 3-benzoyl-6-bromo-4-(1-oxo-1-phenylpropan-2-yl)-3,4-dihydrochromen-2-one

3-benzoyl-6-bromo-4-(1-oxo-1-phenylpropan-2-yl)-3,4-dihydrochromen-2-one (PubChem CID 2953177) has the molecular formula C25H19BrO4 and a molecular weight of 463.33 g/mol. Its IUPAC name is 3-benzoyl-6-bromo-4-(1-oxo-1-phenylpropan-2-yl)-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name3-benzoyl-6-bromo-4-(1-oxo-1-phenylpropan-2-yl)-3,4-dihydrochromen-2-one
PubChem CID2953177
Molecular FormulaC25H19BrO4
Molecular Weight463.33 g/mol
Exact Mass462.05
IUPAC Name3-benzoyl-6-bromo-4-(1-oxo-1-phenylpropan-2-yl)-3,4-dihydrochromen-2-one
SMILESCC(C(=O)c1ccccc1)C1c2cc(Br)ccc2OC(=O)C1C(=O)c1ccccc1
InChIInChI=1S/C25H19BrO4/c1-15(23(27)16-8-4-2-5-9-16)21-19-14-18(26)12-13-20(19)30-25(29)22(21)24(28)17-10-6-3-7-11-17/h2-15,21-22H,1H3
InChIKeyFHUXCSWUJDKAFP-UHFFFAOYSA-N
XLogP5.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.33
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-6-bromo-4-(1-oxo-1-phenylpropan-2-yl)-3,4-dihydrochromen-2-one?
The IUPAC name of 3-benzoyl-6-bromo-4-(1-oxo-1-phenylpropan-2-yl)-3,4-dihydrochromen-2-one (CID 2953177) is 3-benzoyl-6-bromo-4-(1-oxo-1-phenylpropan-2-yl)-3,4-dihydrochromen-2-one.
What is the SMILES notation for 3-benzoyl-6-bromo-4-(1-oxo-1-phenylpropan-2-yl)-3,4-dihydrochromen-2-one?
The canonical SMILES for 3-benzoyl-6-bromo-4-(1-oxo-1-phenylpropan-2-yl)-3,4-dihydrochromen-2-one is CC(C(=O)c1ccccc1)C1c2cc(Br)ccc2OC(=O)C1C(=O)c1ccccc1.
What is the InChIKey of 3-benzoyl-6-bromo-4-(1-oxo-1-phenylpropan-2-yl)-3,4-dihydrochromen-2-one?
The InChIKey is FHUXCSWUJDKAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrO4/c1-15(23(27)16-8-4-2-5-9-16)21-19-14-18(26)12-13-20(19)30-25(29)22(21)24(28)17-10-6-3-7-11-17/h2-15,21-22H,1H3.
What are the key properties of 3-benzoyl-6-bromo-4-(1-oxo-1-phenylpropan-2-yl)-3,4-dihydrochromen-2-one?
3-benzoyl-6-bromo-4-(1-oxo-1-phenylpropan-2-yl)-3,4-dihydrochromen-2-one has a molecular weight of 463.33 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-6-bromo-4-(1-oxo-1-phenylpropan-2-yl)-3,4-dihydrochromen-2-one is sourced from PubChem (CID 2953177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).