3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one

C23H25NO5 — CID 6236055

IUPAC3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
SMILESCOc1ccc(-c2c(C)c3ccc(O)c(CN4CCCC4)c3oc2=O)c(OC)c1
InChIInChI=1S/C23H25NO5/c1-14-16-8-9-19(25)18(13-24-10-4-5-11-24)22(16)29-23(26)21(14)17-7-6-15(27-2)12-20(17)28-3/h6-9,12,25H,4-5,10-11,13H2,1-3H3
InChIKeyNAABCJZEFYMJAQ-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.09
Rot. Bonds5

About 3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one

3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one (PubChem CID 6236055) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
PubChem CID6236055
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
SMILESCOc1ccc(-c2c(C)c3ccc(O)c(CN4CCCC4)c3oc2=O)c(OC)c1
InChIInChI=1S/C23H25NO5/c1-14-16-8-9-19(25)18(13-24-10-4-5-11-24)22(16)29-23(26)21(14)17-7-6-15(27-2)12-20(17)28-3/h6-9,12,25H,4-5,10-11,13H2,1-3H3
InChIKeyNAABCJZEFYMJAQ-UHFFFAOYSA-N
XLogP4.09
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.09
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

3-(2,4-dimethoxyphenyl)-8-[(dimethylamino)methyl]-7-hydroxy-4-methylchromen-2-one
CID 6236204
3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
CID 7094340
8-[[benzyl(methyl)amino]methyl]-3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one
CID 6217453
3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 6235877
[3-(2,5-dimethoxyphenyl)-7-hydroxy-4-methyl-2-oxochromen-8-yl]methyl-dimethylazanium
CID 7094603
7-hydroxy-3,4-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
CID 5417114
7-hydroxy-3-(4-methoxyphenyl)-8-(piperidin-1-ylmethyl)chromen-4-one
CID 6052176
(3R)-1-[[3-(2,5-dimethoxyphenyl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylic acid
CID 97161875
3-(4-chloro-2-methoxyphenyl)-7-methoxy-4-methylchromen-2-one
CID 118183882
7-hydroxy-3-methyl-8-(piperidin-1-ylmethyl)chromen-2-one;hydrochloride
CID 21159655
4-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 5417092
(1S,9R)-11-[[7-hydroxy-3-(4-methoxyphenyl)-4-methyl-2-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 42234373

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one (CID 6236055) is 3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one is COc1ccc(-c2c(C)c3ccc(O)c(CN4CCCC4)c3oc2=O)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one?
The InChIKey is NAABCJZEFYMJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-14-16-8-9-19(25)18(13-24-10-4-5-11-24)22(16)29-23(26)21(14)17-7-6-15(27-2)12-20(17)28-3/h6-9,12,25H,4-5,10-11,13H2,1-3H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one?
3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one has a molecular weight of 395.46 g/mol, XLogP of 4.09, 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)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one is sourced from PubChem (CID 6236055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).