8-[(dimethylamino)methyl]-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one

C20H21NO4 — CID 5391088

IUPAC8-[(dimethylamino)methyl]-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one
SMILESCc1cc(C)cc(Oc2coc3c(CN(C)C)c(O)ccc3c2=O)c1
InChIInChI=1S/C20H21NO4/c1-12-7-13(2)9-14(8-12)25-18-11-24-20-15(19(18)23)5-6-17(22)16(20)10-21(3)4/h5-9,11,22H,10H2,1-4H3
InChIKeyQIEBLBCTPZCVSW-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.97
Rot. Bonds4

About 8-[(dimethylamino)methyl]-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one

8-[(dimethylamino)methyl]-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one (PubChem CID 5391088) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 8-[(dimethylamino)methyl]-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one.

Molecular Properties

Compound Name8-[(dimethylamino)methyl]-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one
PubChem CID5391088
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name8-[(dimethylamino)methyl]-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one
SMILESCc1cc(C)cc(Oc2coc3c(CN(C)C)c(O)ccc3c2=O)c1
InChIInChI=1S/C20H21NO4/c1-12-7-13(2)9-14(8-12)25-18-11-24-20-15(19(18)23)5-6-17(22)16(20)10-21(3)4/h5-9,11,22H,10H2,1-4H3
InChIKeyQIEBLBCTPZCVSW-UHFFFAOYSA-N
XLogP3.97
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.97
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]-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one?
The IUPAC name of 8-[(dimethylamino)methyl]-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one (CID 5391088) is 8-[(dimethylamino)methyl]-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one.
What is the SMILES notation for 8-[(dimethylamino)methyl]-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one?
The canonical SMILES for 8-[(dimethylamino)methyl]-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one is Cc1cc(C)cc(Oc2coc3c(CN(C)C)c(O)ccc3c2=O)c1.
What is the InChIKey of 8-[(dimethylamino)methyl]-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one?
The InChIKey is QIEBLBCTPZCVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-12-7-13(2)9-14(8-12)25-18-11-24-20-15(19(18)23)5-6-17(22)16(20)10-21(3)4/h5-9,11,22H,10H2,1-4H3.
What are the key properties of 8-[(dimethylamino)methyl]-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one?
8-[(dimethylamino)methyl]-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one has a molecular weight of 339.39 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(dimethylamino)methyl]-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one is sourced from PubChem (CID 5391088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).