6-(4-acetylphenyl)-7-(diethylamino)chromen-2-one

C21H21NO3 — CID 56594214

IUPAC6-(4-acetylphenyl)-7-(diethylamino)chromen-2-one
SMILESCCN(CC)c1cc2oc(=O)ccc2cc1-c1ccc(C(C)=O)cc1
InChIInChI=1S/C21H21NO3/c1-4-22(5-2)19-13-20-17(10-11-21(24)25-20)12-18(19)16-8-6-15(7-9-16)14(3)23/h6-13H,4-5H2,1-3H3
InChIKeyQCMWAGHAMOJDTL-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.51
Rot. Bonds5

About 6-(4-acetylphenyl)-7-(diethylamino)chromen-2-one

6-(4-acetylphenyl)-7-(diethylamino)chromen-2-one (PubChem CID 56594214) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 6-(4-acetylphenyl)-7-(diethylamino)chromen-2-one.

Molecular Properties

Compound Name6-(4-acetylphenyl)-7-(diethylamino)chromen-2-one
PubChem CID56594214
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name6-(4-acetylphenyl)-7-(diethylamino)chromen-2-one
SMILESCCN(CC)c1cc2oc(=O)ccc2cc1-c1ccc(C(C)=O)cc1
InChIInChI=1S/C21H21NO3/c1-4-22(5-2)19-13-20-17(10-11-21(24)25-20)12-18(19)16-8-6-15(7-9-16)14(3)23/h6-13H,4-5H2,1-3H3
InChIKeyQCMWAGHAMOJDTL-UHFFFAOYSA-N
XLogP4.51
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.51
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 6-(4-acetylphenyl)-7-(diethylamino)chromen-2-one?
The IUPAC name of 6-(4-acetylphenyl)-7-(diethylamino)chromen-2-one (CID 56594214) is 6-(4-acetylphenyl)-7-(diethylamino)chromen-2-one.
What is the SMILES notation for 6-(4-acetylphenyl)-7-(diethylamino)chromen-2-one?
The canonical SMILES for 6-(4-acetylphenyl)-7-(diethylamino)chromen-2-one is CCN(CC)c1cc2oc(=O)ccc2cc1-c1ccc(C(C)=O)cc1.
What is the InChIKey of 6-(4-acetylphenyl)-7-(diethylamino)chromen-2-one?
The InChIKey is QCMWAGHAMOJDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-4-22(5-2)19-13-20-17(10-11-21(24)25-20)12-18(19)16-8-6-15(7-9-16)14(3)23/h6-13H,4-5H2,1-3H3.
What are the key properties of 6-(4-acetylphenyl)-7-(diethylamino)chromen-2-one?
6-(4-acetylphenyl)-7-(diethylamino)chromen-2-one has a molecular weight of 335.40 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetylphenyl)-7-(diethylamino)chromen-2-one is sourced from PubChem (CID 56594214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).