4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one

C22H24NO5+ — CID 8854927

IUPAC4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one
SMILESCOc1ccc([C@H]2CCC[NH+]2Cc2cc(=O)oc3cc(O)ccc23)c(OC)c1
InChIInChI=1S/C22H23NO5/c1-26-16-6-8-18(20(12-16)27-2)19-4-3-9-23(19)13-14-10-22(25)28-21-11-15(24)5-7-17(14)21/h5-8,10-12,19,24H,3-4,9,13H2,1-2H3/p+1/t19-/m1/s1
InChIKeyXPHLTWFXEZZAJB-LJQANCHMSA-O
MW382.44 g/mol
LogP2.44
Rot. Bonds5

About 4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one

4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one (PubChem CID 8854927) has the molecular formula C22H24NO5+ and a molecular weight of 382.44 g/mol. Its IUPAC name is 4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one
PubChem CID8854927
Molecular FormulaC22H24NO5+
Molecular Weight382.44 g/mol
Exact Mass382.16
IUPAC Name4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one
SMILESCOc1ccc([C@H]2CCC[NH+]2Cc2cc(=O)oc3cc(O)ccc23)c(OC)c1
InChIInChI=1S/C22H23NO5/c1-26-16-6-8-18(20(12-16)27-2)19-4-3-9-23(19)13-14-10-22(25)28-21-11-15(24)5-7-17(14)21/h5-8,10-12,19,24H,3-4,9,13H2,1-2H3/p+1/t19-/m1/s1
InChIKeyXPHLTWFXEZZAJB-LJQANCHMSA-O
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-ethylchromen-2-one
CID 8833090
4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 9434940
4-[[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 9032414
7-methoxy-4-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 8903233
4-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 9135553
4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
CID 9339880
1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-ethylimidazolidine-2,4,5-trione
CID 9285575
methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]carbamate
CID 8856175
6-hydroxy-4-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 7198627
5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 8856026
4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-ethylchromen-2-one
CID 42893225
4-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 8904752

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one?
The IUPAC name of 4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one (CID 8854927) is 4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one.
What is the SMILES notation for 4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one?
The canonical SMILES for 4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one is COc1ccc([C@H]2CCC[NH+]2Cc2cc(=O)oc3cc(O)ccc23)c(OC)c1.
What is the InChIKey of 4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one?
The InChIKey is XPHLTWFXEZZAJB-LJQANCHMSA-O. The full InChI is InChI=1S/C22H23NO5/c1-26-16-6-8-18(20(12-16)27-2)19-4-3-9-23(19)13-14-10-22(25)28-21-11-15(24)5-7-17(14)21/h5-8,10-12,19,24H,3-4,9,13H2,1-2H3/p+1/t19-/m1/s1.
What are the key properties of 4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one?
4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one has a molecular weight of 382.44 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one is sourced from PubChem (CID 8854927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).