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

C24H27NO4 — CID 42893225

IUPAC4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-ethylchromen-2-one
SMILESCCc1ccc2c(CN3CCCC3c3ccc(OC)cc3OC)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)20-10-8-18(27-2)14-22(20)28-3/h7-10,12-14,21H,4-6,11,15H2,1-3H3
InChIKeyPFVZMMCABYYNLK-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.71
Rot. Bonds6

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

4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-ethylchromen-2-one (PubChem CID 42893225) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-ethylchromen-2-one.

Molecular Properties

Compound Name4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-ethylchromen-2-one
PubChem CID42893225
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-ethylchromen-2-one
SMILESCCc1ccc2c(CN3CCCC3c3ccc(OC)cc3OC)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)20-10-8-18(27-2)14-22(20)28-3/h7-10,12-14,21H,4-6,11,15H2,1-3H3
InChIKeyPFVZMMCABYYNLK-UHFFFAOYSA-N
XLogP4.71
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.71
H-Bond Donors ≤ 50
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-yl]methyl]-6,7-dimethylchromen-2-one
CID 8833523
7-ethyl-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-2-one
CID 110880993
4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-7-ethylchromen-2-one
CID 8833090
(2S)-2-(2,4-dimethoxyphenyl)-1-ethylpyrrolidine
CID 94709986
4-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyridin-2-one
CID 94385398
4-[[2-(1-hydroxyethyl)piperidin-1-yl]methyl]-7-methoxychromen-2-one
CID 111106910
1-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-ethylindole-2,3-dione
CID 9285618
7-ethyl-4-[(4-methylsulfanylpiperidin-1-yl)methyl]chromen-2-one
CID 139022161
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 8853855
2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 94333445
4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-7-methoxychromen-2-one
CID 11940249
4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one
CID 124886513

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-ethylchromen-2-one?
The IUPAC name of 4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-ethylchromen-2-one (CID 42893225) is 4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-ethylchromen-2-one.
What is the SMILES notation for 4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-ethylchromen-2-one?
The canonical SMILES for 4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-ethylchromen-2-one is CCc1ccc2c(CN3CCCC3c3ccc(OC)cc3OC)cc(=O)oc2c1.
What is the InChIKey of 4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-ethylchromen-2-one?
The InChIKey is PFVZMMCABYYNLK-UHFFFAOYSA-N. 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)20-10-8-18(27-2)14-22(20)28-3/h7-10,12-14,21H,4-6,11,15H2,1-3H3.
What are the key properties of 4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-ethylchromen-2-one?
4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-ethylchromen-2-one has a molecular weight of 393.48 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-7-ethylchromen-2-one is sourced from PubChem (CID 42893225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).