3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one

C22H24NO5+ — CID 7095053

IUPAC3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
SMILESCOc1ccc(OC)c(-c2cc3ccc(O)c(C[NH+]4CCCC4)c3oc2=O)c1
InChIInChI=1S/C22H23NO5/c1-26-15-6-8-20(27-2)16(12-15)17-11-14-5-7-19(24)18(21(14)28-22(17)25)13-23-9-3-4-10-23/h5-8,11-12,24H,3-4,9-10,13H2,1-2H3/p+1
InChIKeySWCNRZPDEOAADZ-UHFFFAOYSA-O
MW382.44 g/mol
LogP2.36
Rot. Bonds5

About 3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one

3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one (PubChem CID 7095053) has the molecular formula C22H24NO5+ and a molecular weight of 382.44 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
PubChem CID7095053
Molecular FormulaC22H24NO5+
Molecular Weight382.44 g/mol
Exact Mass382.16
IUPAC Name3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
SMILESCOc1ccc(OC)c(-c2cc3ccc(O)c(C[NH+]4CCCC4)c3oc2=O)c1
InChIInChI=1S/C22H23NO5/c1-26-15-6-8-20(27-2)16(12-15)17-11-14-5-7-19(24)18(21(14)28-22(17)25)13-23-9-3-4-10-23/h5-8,11-12,24H,3-4,9-10,13H2,1-2H3/p+1
InChIKeySWCNRZPDEOAADZ-UHFFFAOYSA-O
XLogP2.36
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.36
H-Bond Donors ≤ 52
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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Related Compounds

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-8-(piperidin-1-ylmethyl)chromen-2-one
CID 6235877
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one
CID 6983795
(3R)-1-[[3-(2,5-dimethoxyphenyl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylic acid
CID 97161875
3-(2,4-dimethoxyphenyl)-7-hydroxy-8-prop-2-enylchromen-2-one
CID 71494550
7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
CID 6983942
3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one
CID 6988249
8-(azepan-1-ium-1-ylmethyl)-3-(1H-benzimidazol-2-yl)-7-hydroxychromen-2-one
CID 135505079
3-(2-hydroxy-5-methoxyphenyl)-7-methoxychromen-2-one
CID 156776464
3-(4-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-ium-1-yl)methyl]chromen-2-one
CID 6000706
7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one
CID 7204998
[3-(2,5-dimethoxyphenyl)-2-oxochromen-7-yl] 2,6-dimethoxybenzoate
CID 4838182

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one (CID 7095053) is 3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one is COc1ccc(OC)c(-c2cc3ccc(O)c(C[NH+]4CCCC4)c3oc2=O)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one?
The InChIKey is SWCNRZPDEOAADZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23NO5/c1-26-15-6-8-20(27-2)16(12-15)17-11-14-5-7-19(24)18(21(14)28-22(17)25)13-23-9-3-4-10-23/h5-8,11-12,24H,3-4,9-10,13H2,1-2H3/p+1.
What are the key properties of 3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one?
3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one has a molecular weight of 382.44 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one is sourced from PubChem (CID 7095053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).