1-[[3-(4-ethoxyphenoxy)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid

C24H25NO7 — CID 21204055

IUPAC1-[[3-(4-ethoxyphenoxy)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(Oc2c(C)oc3c(CN4CCCC4C(=O)O)c(O)ccc3c2=O)cc1
InChIInChI=1S/C24H25NO7/c1-3-30-15-6-8-16(9-7-15)32-22-14(2)31-23-17(21(22)27)10-11-20(26)18(23)13-25-12-4-5-19(25)24(28)29/h6-11,19,26H,3-5,12-13H2,1-2H3,(H,28,29)
InChIKeyZKUFTRHWDZJCOR-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.05
Rot. Bonds7

About 1-[[3-(4-ethoxyphenoxy)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid

1-[[3-(4-ethoxyphenoxy)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 21204055) has the molecular formula C24H25NO7 and a molecular weight of 439.46 g/mol. Its IUPAC name is 1-[[3-(4-ethoxyphenoxy)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(4-ethoxyphenoxy)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID21204055
Molecular FormulaC24H25NO7
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Name1-[[3-(4-ethoxyphenoxy)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(Oc2c(C)oc3c(CN4CCCC4C(=O)O)c(O)ccc3c2=O)cc1
InChIInChI=1S/C24H25NO7/c1-3-30-15-6-8-16(9-7-15)32-22-14(2)31-23-17(21(22)27)10-11-20(26)18(23)13-25-12-4-5-19(25)24(28)29/h6-11,19,26H,3-5,12-13H2,1-2H3,(H,28,29)
InChIKeyZKUFTRHWDZJCOR-UHFFFAOYSA-N
XLogP4.05
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[[3-(4-ethoxyphenoxy)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

ethyl 4-[7-hydroxy-2-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate
CID 40954795
ethyl 1-[[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275940
(2R)-1-[[7-hydroxy-3-(2-methoxyphenoxy)-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid
CID 6571910
(2S)-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049136
[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl-dimethylazanium
CID 7523443
7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
CID 6983942
8-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7-hydroxy-3-(4-methoxyphenoxy)-2-methylchromen-4-one
CID 95399327
3-(4-ethoxyphenoxy)-7-hydroxy-2-methylchromen-4-one
CID 5415951
(2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 818098
1-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 154750844
1-[(4-ethoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 23607540
8-(azepan-1-ium-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxy-2-methylchromen-4-one
CID 7540382

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-ethoxyphenoxy)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[3-(4-ethoxyphenoxy)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid (CID 21204055) is 1-[[3-(4-ethoxyphenoxy)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[3-(4-ethoxyphenoxy)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[3-(4-ethoxyphenoxy)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid is CCOc1ccc(Oc2c(C)oc3c(CN4CCCC4C(=O)O)c(O)ccc3c2=O)cc1.
What is the InChIKey of 1-[[3-(4-ethoxyphenoxy)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZKUFTRHWDZJCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO7/c1-3-30-15-6-8-16(9-7-15)32-22-14(2)31-23-17(21(22)27)10-11-20(26)18(23)13-25-12-4-5-19(25)24(28)29/h6-11,19,26H,3-5,12-13H2,1-2H3,(H,28,29).
What are the key properties of 1-[[3-(4-ethoxyphenoxy)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid?
1-[[3-(4-ethoxyphenoxy)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 439.46 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-ethoxyphenoxy)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 21204055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).