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

C20H21NO2 — CID 87585315

IUPAC7-(diethylamino)-3-(3-methylphenyl)chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3cccc(C)c3)c(=O)oc2c1
InChIInChI=1S/C20H21NO2/c1-4-21(5-2)17-10-9-16-12-18(20(22)23-19(16)13-17)15-8-6-7-14(3)11-15/h6-13H,4-5H2,1-3H3
InChIKeyRAIRKKUCLFFVQP-UHFFFAOYSA-N
MW307.39 g/mol
LogP4.61
Rot. Bonds4

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

7-(diethylamino)-3-(3-methylphenyl)chromen-2-one (PubChem CID 87585315) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is 7-(diethylamino)-3-(3-methylphenyl)chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-(3-methylphenyl)chromen-2-one
PubChem CID87585315
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name7-(diethylamino)-3-(3-methylphenyl)chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3cccc(C)c3)c(=O)oc2c1
InChIInChI=1S/C20H21NO2/c1-4-21(5-2)17-10-9-16-12-18(20(22)23-19(16)13-17)15-8-6-7-14(3)11-15/h6-13H,4-5H2,1-3H3
InChIKeyRAIRKKUCLFFVQP-UHFFFAOYSA-N
XLogP4.61
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-(3-methylphenyl)chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-(3-methylphenyl)chromen-2-one (CID 87585315) is 7-(diethylamino)-3-(3-methylphenyl)chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-(3-methylphenyl)chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-(3-methylphenyl)chromen-2-one is CCN(CC)c1ccc2cc(-c3cccc(C)c3)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-(3-methylphenyl)chromen-2-one?
The InChIKey is RAIRKKUCLFFVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2/c1-4-21(5-2)17-10-9-16-12-18(20(22)23-19(16)13-17)15-8-6-7-14(3)11-15/h6-13H,4-5H2,1-3H3.
What are the key properties of 7-(diethylamino)-3-(3-methylphenyl)chromen-2-one?
7-(diethylamino)-3-(3-methylphenyl)chromen-2-one has a molecular weight of 307.39 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-(3-methylphenyl)chromen-2-one is sourced from PubChem (CID 87585315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).