4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-ethylchromen-2-one

C24H28NO4+ — CID 8833090

IUPAC4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-ethylchromen-2-one
SMILESCCc1ccc2c(C[NH+]3CCC[C@H]3c3cc(OC)ccc3OC)cc(=O)oc2c1
InChIInChI=1S/C24H27NO4/c1-4-16-7-9-19-17(13-24(26)29-23(19)12-16)15-25-11-5-6-21(25)20-14-18(27-2)8-10-22(20)28-3/h7-10,12-14,21H,4-6,11,15H2,1-3H3/p+1/t21-/m0/s1
InChIKeyJOXPIAOAWKRIJZ-NRFANRHFSA-O
MW394.49 g/mol
LogP3.29
Rot. Bonds6

About 4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-ethylchromen-2-one

4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-ethylchromen-2-one (PubChem CID 8833090) has the molecular formula C24H28NO4+ and a molecular weight of 394.49 g/mol. Its IUPAC name is 4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-ethylchromen-2-one.

Molecular Properties

Compound Name4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-ethylchromen-2-one
PubChem CID8833090
Molecular FormulaC24H28NO4+
Molecular Weight394.49 g/mol
Exact Mass394.20
IUPAC Name4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-ethylchromen-2-one
SMILESCCc1ccc2c(C[NH+]3CCC[C@H]3c3cc(OC)ccc3OC)cc(=O)oc2c1
InChIInChI=1S/C24H27NO4/c1-4-16-7-9-19-17(13-24(26)29-23(19)12-16)15-25-11-5-6-21(25)20-14-18(27-2)8-10-22(20)28-3/h7-10,12-14,21H,4-6,11,15H2,1-3H3/p+1/t21-/m0/s1
InChIKeyJOXPIAOAWKRIJZ-NRFANRHFSA-O
XLogP3.29
TPSA53.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-hydroxychromen-2-one
CID 8854927
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-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-ethylchromen-2-one
CID 42893225
7-ethyl-4-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]chromen-2-one
CID 9436273
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
2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135751237
1-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione
CID 9285421
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8831363
(7-ethyl-2-oxochromen-4-yl)methyl-[2-(4-methoxyphenyl)ethyl]azanium
CID 9256303

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-ethylchromen-2-one?
The IUPAC name of 4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-ethylchromen-2-one (CID 8833090) is 4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-ethylchromen-2-one.
What is the SMILES notation for 4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-ethylchromen-2-one?
The canonical SMILES for 4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-ethylchromen-2-one is CCc1ccc2c(C[NH+]3CCC[C@H]3c3cc(OC)ccc3OC)cc(=O)oc2c1.
What is the InChIKey of 4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-ethylchromen-2-one?
The InChIKey is JOXPIAOAWKRIJZ-NRFANRHFSA-O. The full InChI is InChI=1S/C24H27NO4/c1-4-16-7-9-19-17(13-24(26)29-23(19)12-16)15-25-11-5-6-21(25)20-14-18(27-2)8-10-22(20)28-3/h7-10,12-14,21H,4-6,11,15H2,1-3H3/p+1/t21-/m0/s1.
What are the key properties of 4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-ethylchromen-2-one?
4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-ethylchromen-2-one has a molecular weight of 394.49 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-ethylchromen-2-one is sourced from PubChem (CID 8833090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).