3-benzoyl-6-phenyl-3,4-dihydrochromen-2-one

C22H16O3 — CID 58459923

IUPAC3-benzoyl-6-phenyl-3,4-dihydrochromen-2-one
SMILESO=C1Oc2ccc(-c3ccccc3)cc2CC1C(=O)c1ccccc1
InChIInChI=1S/C22H16O3/c23-21(16-9-5-2-6-10-16)19-14-18-13-17(15-7-3-1-4-8-15)11-12-20(18)25-22(19)24/h1-13,19H,14H2
InChIKeyHMDJVMBXXYUKKE-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.31
Rot. Bonds3

About 3-benzoyl-6-phenyl-3,4-dihydrochromen-2-one

3-benzoyl-6-phenyl-3,4-dihydrochromen-2-one (PubChem CID 58459923) has the molecular formula C22H16O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-benzoyl-6-phenyl-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name3-benzoyl-6-phenyl-3,4-dihydrochromen-2-one
PubChem CID58459923
Molecular FormulaC22H16O3
Molecular Weight328.37 g/mol
Exact Mass328.11
IUPAC Name3-benzoyl-6-phenyl-3,4-dihydrochromen-2-one
SMILESO=C1Oc2ccc(-c3ccccc3)cc2CC1C(=O)c1ccccc1
InChIInChI=1S/C22H16O3/c23-21(16-9-5-2-6-10-16)19-14-18-13-17(15-7-3-1-4-8-15)11-12-20(18)25-22(19)24/h1-13,19H,14H2
InChIKeyHMDJVMBXXYUKKE-UHFFFAOYSA-N
XLogP4.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-phenyl-3,4-dihydrochromen-2-one?
The IUPAC name of 3-benzoyl-6-phenyl-3,4-dihydrochromen-2-one (CID 58459923) is 3-benzoyl-6-phenyl-3,4-dihydrochromen-2-one.
What is the SMILES notation for 3-benzoyl-6-phenyl-3,4-dihydrochromen-2-one?
The canonical SMILES for 3-benzoyl-6-phenyl-3,4-dihydrochromen-2-one is O=C1Oc2ccc(-c3ccccc3)cc2CC1C(=O)c1ccccc1.
What is the InChIKey of 3-benzoyl-6-phenyl-3,4-dihydrochromen-2-one?
The InChIKey is HMDJVMBXXYUKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O3/c23-21(16-9-5-2-6-10-16)19-14-18-13-17(15-7-3-1-4-8-15)11-12-20(18)25-22(19)24/h1-13,19H,14H2.
What are the key properties of 3-benzoyl-6-phenyl-3,4-dihydrochromen-2-one?
3-benzoyl-6-phenyl-3,4-dihydrochromen-2-one has a molecular weight of 328.37 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-6-phenyl-3,4-dihydrochromen-2-one is sourced from PubChem (CID 58459923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).