6-[(dimethylamino)methyl]-7-hydroxy-4-(4-methoxyphenyl)-8-methylchromen-2-one

C20H21NO4 — CID 5417112

IUPAC6-[(dimethylamino)methyl]-7-hydroxy-4-(4-methoxyphenyl)-8-methylchromen-2-one
SMILESCOc1ccc(-c2cc(=O)oc3c(C)c(O)c(CN(C)C)cc23)cc1
InChIInChI=1S/C20H21NO4/c1-12-19(23)14(11-21(2)3)9-17-16(10-18(22)25-20(12)17)13-5-7-15(24-4)8-6-13/h5-10,23H,11H2,1-4H3
InChIKeyCJLPBRABBONKIB-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.54
Rot. Bonds4

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

6-[(dimethylamino)methyl]-7-hydroxy-4-(4-methoxyphenyl)-8-methylchromen-2-one (PubChem CID 5417112) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 6-[(dimethylamino)methyl]-7-hydroxy-4-(4-methoxyphenyl)-8-methylchromen-2-one.

Molecular Properties

Compound Name6-[(dimethylamino)methyl]-7-hydroxy-4-(4-methoxyphenyl)-8-methylchromen-2-one
PubChem CID5417112
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name6-[(dimethylamino)methyl]-7-hydroxy-4-(4-methoxyphenyl)-8-methylchromen-2-one
SMILESCOc1ccc(-c2cc(=O)oc3c(C)c(O)c(CN(C)C)cc23)cc1
InChIInChI=1S/C20H21NO4/c1-12-19(23)14(11-21(2)3)9-17-16(10-18(22)25-20(12)17)13-5-7-15(24-4)8-6-13/h5-10,23H,11H2,1-4H3
InChIKeyCJLPBRABBONKIB-UHFFFAOYSA-N
XLogP3.54
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 ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(dimethylamino)methyl]-7-hydroxy-4-(4-methoxyphenyl)-8-methylchromen-2-one?
The IUPAC name of 6-[(dimethylamino)methyl]-7-hydroxy-4-(4-methoxyphenyl)-8-methylchromen-2-one (CID 5417112) is 6-[(dimethylamino)methyl]-7-hydroxy-4-(4-methoxyphenyl)-8-methylchromen-2-one.
What is the SMILES notation for 6-[(dimethylamino)methyl]-7-hydroxy-4-(4-methoxyphenyl)-8-methylchromen-2-one?
The canonical SMILES for 6-[(dimethylamino)methyl]-7-hydroxy-4-(4-methoxyphenyl)-8-methylchromen-2-one is COc1ccc(-c2cc(=O)oc3c(C)c(O)c(CN(C)C)cc23)cc1.
What is the InChIKey of 6-[(dimethylamino)methyl]-7-hydroxy-4-(4-methoxyphenyl)-8-methylchromen-2-one?
The InChIKey is CJLPBRABBONKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-12-19(23)14(11-21(2)3)9-17-16(10-18(22)25-20(12)17)13-5-7-15(24-4)8-6-13/h5-10,23H,11H2,1-4H3.
What are the key properties of 6-[(dimethylamino)methyl]-7-hydroxy-4-(4-methoxyphenyl)-8-methylchromen-2-one?
6-[(dimethylamino)methyl]-7-hydroxy-4-(4-methoxyphenyl)-8-methylchromen-2-one has a molecular weight of 339.39 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(dimethylamino)methyl]-7-hydroxy-4-(4-methoxyphenyl)-8-methylchromen-2-one is sourced from PubChem (CID 5417112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).