3-benzoyl-7-(diethylamino)chromen-2-one

C20H19NO3 — CID 4082687

IUPAC3-benzoyl-7-(diethylamino)chromen-2-one
SMILESCCN(CC)c1ccc2cc(C(=O)c3ccccc3)c(=O)oc2c1
InChIInChI=1S/C20H19NO3/c1-3-21(4-2)16-11-10-15-12-17(20(23)24-18(15)13-16)19(22)14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3
InChIKeyCPVJWBWVJUAOMV-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.87
Rot. Bonds5

About 3-benzoyl-7-(diethylamino)chromen-2-one

3-benzoyl-7-(diethylamino)chromen-2-one (PubChem CID 4082687) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-benzoyl-7-(diethylamino)chromen-2-one.

Molecular Properties

Compound Name3-benzoyl-7-(diethylamino)chromen-2-one
PubChem CID4082687
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name3-benzoyl-7-(diethylamino)chromen-2-one
SMILESCCN(CC)c1ccc2cc(C(=O)c3ccccc3)c(=O)oc2c1
InChIInChI=1S/C20H19NO3/c1-3-21(4-2)16-11-10-15-12-17(20(23)24-18(15)13-16)19(22)14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3
InChIKeyCPVJWBWVJUAOMV-UHFFFAOYSA-N
XLogP3.87
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.87
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 3-benzoyl-7-(diethylamino)chromen-2-one?
The IUPAC name of 3-benzoyl-7-(diethylamino)chromen-2-one (CID 4082687) is 3-benzoyl-7-(diethylamino)chromen-2-one.
What is the SMILES notation for 3-benzoyl-7-(diethylamino)chromen-2-one?
The canonical SMILES for 3-benzoyl-7-(diethylamino)chromen-2-one is CCN(CC)c1ccc2cc(C(=O)c3ccccc3)c(=O)oc2c1.
What is the InChIKey of 3-benzoyl-7-(diethylamino)chromen-2-one?
The InChIKey is CPVJWBWVJUAOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-3-21(4-2)16-11-10-15-12-17(20(23)24-18(15)13-16)19(22)14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3.
What are the key properties of 3-benzoyl-7-(diethylamino)chromen-2-one?
3-benzoyl-7-(diethylamino)chromen-2-one has a molecular weight of 321.38 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-7-(diethylamino)chromen-2-one is sourced from PubChem (CID 4082687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).