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

C21H23NO4 — CID 985362

IUPAC8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-methyl-3-phenoxychromen-4-one
SMILESCCc1cc2c(=O)c(Oc3ccccc3)c(C)oc2c(CN(C)C)c1O
InChIInChI=1S/C21H23NO4/c1-5-14-11-16-19(24)20(26-15-9-7-6-8-10-15)13(2)25-21(16)17(18(14)23)12-22(3)4/h6-11,23H,5,12H2,1-4H3
InChIKeyOHZAQYLTVSRWJL-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.22
Rot. Bonds5

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

8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-methyl-3-phenoxychromen-4-one (PubChem CID 985362) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-methyl-3-phenoxychromen-4-one.

Molecular Properties

Compound Name8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-methyl-3-phenoxychromen-4-one
PubChem CID985362
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-methyl-3-phenoxychromen-4-one
SMILESCCc1cc2c(=O)c(Oc3ccccc3)c(C)oc2c(CN(C)C)c1O
InChIInChI=1S/C21H23NO4/c1-5-14-11-16-19(24)20(26-15-9-7-6-8-10-15)13(2)25-21(16)17(18(14)23)12-22(3)4/h6-11,23H,5,12H2,1-4H3
InChIKeyOHZAQYLTVSRWJL-UHFFFAOYSA-N
XLogP4.22
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.22
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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Frequently Asked Questions

What is the IUPAC name of 8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-methyl-3-phenoxychromen-4-one?
The IUPAC name of 8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-methyl-3-phenoxychromen-4-one (CID 985362) is 8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-methyl-3-phenoxychromen-4-one.
What is the SMILES notation for 8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-methyl-3-phenoxychromen-4-one?
The canonical SMILES for 8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-methyl-3-phenoxychromen-4-one is CCc1cc2c(=O)c(Oc3ccccc3)c(C)oc2c(CN(C)C)c1O.
What is the InChIKey of 8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-methyl-3-phenoxychromen-4-one?
The InChIKey is OHZAQYLTVSRWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-5-14-11-16-19(24)20(26-15-9-7-6-8-10-15)13(2)25-21(16)17(18(14)23)12-22(3)4/h6-11,23H,5,12H2,1-4H3.
What are the key properties of 8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-methyl-3-phenoxychromen-4-one?
8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-2-methyl-3-phenoxychromen-4-one has a molecular weight of 353.42 g/mol, XLogP of 4.22, 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-7-hydroxy-2-methyl-3-phenoxychromen-4-one is sourced from PubChem (CID 985362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).