8-[(dimethylamino)methyl]-6-ethyl-3-(2-fluorophenoxy)-7-hydroxy-2-methylchromen-4-one

C21H22FNO4 — CID 979757

IUPAC8-[(dimethylamino)methyl]-6-ethyl-3-(2-fluorophenoxy)-7-hydroxy-2-methylchromen-4-one
SMILESCCc1cc2c(=O)c(Oc3ccccc3F)c(C)oc2c(CN(C)C)c1O
InChIInChI=1S/C21H22FNO4/c1-5-13-10-14-19(25)20(27-17-9-7-6-8-16(17)22)12(2)26-21(14)15(18(13)24)11-23(3)4/h6-10,24H,5,11H2,1-4H3
InChIKeyLIKRPCBMOHAHGJ-UHFFFAOYSA-N
MW371.41 g/mol
LogP4.36
Rot. Bonds5

About 8-[(dimethylamino)methyl]-6-ethyl-3-(2-fluorophenoxy)-7-hydroxy-2-methylchromen-4-one

8-[(dimethylamino)methyl]-6-ethyl-3-(2-fluorophenoxy)-7-hydroxy-2-methylchromen-4-one (PubChem CID 979757) has the molecular formula C21H22FNO4 and a molecular weight of 371.41 g/mol. Its IUPAC name is 8-[(dimethylamino)methyl]-6-ethyl-3-(2-fluorophenoxy)-7-hydroxy-2-methylchromen-4-one.

Molecular Properties

Compound Name8-[(dimethylamino)methyl]-6-ethyl-3-(2-fluorophenoxy)-7-hydroxy-2-methylchromen-4-one
PubChem CID979757
Molecular FormulaC21H22FNO4
Molecular Weight371.41 g/mol
Exact Mass371.15
IUPAC Name8-[(dimethylamino)methyl]-6-ethyl-3-(2-fluorophenoxy)-7-hydroxy-2-methylchromen-4-one
SMILESCCc1cc2c(=O)c(Oc3ccccc3F)c(C)oc2c(CN(C)C)c1O
InChIInChI=1S/C21H22FNO4/c1-5-13-10-14-19(25)20(27-17-9-7-6-8-16(17)22)12(2)26-21(14)15(18(13)24)11-23(3)4/h6-10,24H,5,11H2,1-4H3
InChIKeyLIKRPCBMOHAHGJ-UHFFFAOYSA-N
XLogP4.36
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

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Broussoflavonol F
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Licoflavonol
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Frequently Asked Questions

What is the IUPAC name of 8-[(dimethylamino)methyl]-6-ethyl-3-(2-fluorophenoxy)-7-hydroxy-2-methylchromen-4-one?
The IUPAC name of 8-[(dimethylamino)methyl]-6-ethyl-3-(2-fluorophenoxy)-7-hydroxy-2-methylchromen-4-one (CID 979757) is 8-[(dimethylamino)methyl]-6-ethyl-3-(2-fluorophenoxy)-7-hydroxy-2-methylchromen-4-one.
What is the SMILES notation for 8-[(dimethylamino)methyl]-6-ethyl-3-(2-fluorophenoxy)-7-hydroxy-2-methylchromen-4-one?
The canonical SMILES for 8-[(dimethylamino)methyl]-6-ethyl-3-(2-fluorophenoxy)-7-hydroxy-2-methylchromen-4-one is CCc1cc2c(=O)c(Oc3ccccc3F)c(C)oc2c(CN(C)C)c1O.
What is the InChIKey of 8-[(dimethylamino)methyl]-6-ethyl-3-(2-fluorophenoxy)-7-hydroxy-2-methylchromen-4-one?
The InChIKey is LIKRPCBMOHAHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO4/c1-5-13-10-14-19(25)20(27-17-9-7-6-8-16(17)22)12(2)26-21(14)15(18(13)24)11-23(3)4/h6-10,24H,5,11H2,1-4H3.
What are the key properties of 8-[(dimethylamino)methyl]-6-ethyl-3-(2-fluorophenoxy)-7-hydroxy-2-methylchromen-4-one?
8-[(dimethylamino)methyl]-6-ethyl-3-(2-fluorophenoxy)-7-hydroxy-2-methylchromen-4-one has a molecular weight of 371.41 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(dimethylamino)methyl]-6-ethyl-3-(2-fluorophenoxy)-7-hydroxy-2-methylchromen-4-one is sourced from PubChem (CID 979757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).