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

C23H25NO5 — CID 7205012

IUPAC3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
SMILESCOc1ccc(-c2c(C)c3ccc(O)c(CN4CCCC4)c3oc2=O)cc1OC
InChIInChI=1S/C23H25NO5/c1-14-16-7-8-18(25)17(13-24-10-4-5-11-24)22(16)29-23(26)21(14)15-6-9-19(27-2)20(12-15)28-3/h6-9,12,25H,4-5,10-11,13H2,1-3H3
InChIKeyRAKHBBUGGJUOBF-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.09
Rot. Bonds5

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

3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one (PubChem CID 7205012) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
PubChem CID7205012
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
SMILESCOc1ccc(-c2c(C)c3ccc(O)c(CN4CCCC4)c3oc2=O)cc1OC
InChIInChI=1S/C23H25NO5/c1-14-16-7-8-18(25)17(13-24-10-4-5-11-24)22(16)29-23(26)21(14)15-6-9-19(27-2)20(12-15)28-3/h6-9,12,25H,4-5,10-11,13H2,1-3H3
InChIKeyRAKHBBUGGJUOBF-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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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one (CID 7205012) is 3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one is COc1ccc(-c2c(C)c3ccc(O)c(CN4CCCC4)c3oc2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one?
The InChIKey is RAKHBBUGGJUOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-14-16-7-8-18(25)17(13-24-10-4-5-11-24)22(16)29-23(26)21(14)15-6-9-19(27-2)20(12-15)28-3/h6-9,12,25H,4-5,10-11,13H2,1-3H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one?
3-(3,4-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-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one is sourced from PubChem (CID 7205012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).