3-(2,4-dimethoxyphenyl)-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one

C21H23NO5 — CID 6236204

IUPAC3-(2,4-dimethoxyphenyl)-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one
SMILESCOc1ccc(-c2c(C)c3ccc(O)c(CN(C)C)c3oc2=O)c(OC)c1
InChIInChI=1S/C21H23NO5/c1-12-14-8-9-17(23)16(11-22(2)3)20(14)27-21(24)19(12)15-7-6-13(25-4)10-18(15)26-5/h6-10,23H,11H2,1-5H3
InChIKeyDUXOXZZJZFYQMR-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.55
Rot. Bonds5

About 3-(2,4-dimethoxyphenyl)-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one

3-(2,4-dimethoxyphenyl)-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one (PubChem CID 6236204) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one
PubChem CID6236204
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name3-(2,4-dimethoxyphenyl)-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one
SMILESCOc1ccc(-c2c(C)c3ccc(O)c(CN(C)C)c3oc2=O)c(OC)c1
InChIInChI=1S/C21H23NO5/c1-12-14-8-9-17(23)16(11-22(2)3)20(14)27-21(24)19(12)15-7-6-13(25-4)10-18(15)26-5/h6-10,23H,11H2,1-5H3
InChIKeyDUXOXZZJZFYQMR-UHFFFAOYSA-N
XLogP3.55
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-[[benzyl(methyl)amino]methyl]-3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one
CID 6217453
3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
CID 6236055
3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
CID 7094340
[3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium
CID 7094603
3-(4-chloro-2-methoxyphenyl)-7-methoxy-4-methylchromen-2-one
CID 118183882
3-(2,4-dimethoxyphenyl)-7-hydroxy-8-prop-2-enylchromen-2-one
CID 71494550
7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one
CID 7204998
3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one
CID 6217099
8-[[bis(2-methoxyethyl)amino]methyl]-4,7-dihydroxy-3-(4-methoxyphenyl)chromen-2-one
CID 54691371
8-[(dimethylamino)methyl]-7-hydroxy-3-methylchromen-2-one;hydrochloride
CID 21159651
8-[(dimethylamino)methyl]-7-hydroxy-4-phenylchromen-2-one
CID 5395997
3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
CID 7095053

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one (CID 6236204) is 3-(2,4-dimethoxyphenyl)-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one is COc1ccc(-c2c(C)c3ccc(O)c(CN(C)C)c3oc2=O)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one?
The InChIKey is DUXOXZZJZFYQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-12-14-8-9-17(23)16(11-22(2)3)20(14)27-21(24)19(12)15-7-6-13(25-4)10-18(15)26-5/h6-10,23H,11H2,1-5H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one?
3-(2,4-dimethoxyphenyl)-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one has a molecular weight of 369.42 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 6236204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).