6-chloro-3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-one

C20H21ClN2O4 — CID 24505361

IUPAC6-chloro-3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-one
SMILESCOc1ccc(C2CCCN2Cn2c(=O)oc3cc(Cl)ccc32)c(OC)c1
InChIInChI=1S/C20H21ClN2O4/c1-25-14-6-7-15(18(11-14)26-2)16-4-3-9-22(16)12-23-17-8-5-13(21)10-19(17)27-20(23)24/h5-8,10-11,16H,3-4,9,12H2,1-2H3
InChIKeyDEPMZNCOPYAYBG-UHFFFAOYSA-N
MW388.85 g/mol
LogP4.06
Rot. Bonds5

About 6-chloro-3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-one

6-chloro-3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-one (PubChem CID 24505361) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is 6-chloro-3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-chloro-3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-one
PubChem CID24505361
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name6-chloro-3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-one
SMILESCOc1ccc(C2CCCN2Cn2c(=O)oc3cc(Cl)ccc32)c(OC)c1
InChIInChI=1S/C20H21ClN2O4/c1-25-14-6-7-15(18(11-14)26-2)16-4-3-9-22(16)12-23-17-8-5-13(21)10-19(17)27-20(23)24/h5-8,10-11,16H,3-4,9,12H2,1-2H3
InChIKeyDEPMZNCOPYAYBG-UHFFFAOYSA-N
XLogP4.06
TPSA56.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(2,4-dimethoxyphenyl)-1-ethylpyrrolidine
CID 94709986
1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-nitropyridin-2-one
CID 9285596
6-chloro-3-[(4-methyl-2-phenylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one
CID 60526715
1-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 9285600
4-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]cyclohexan-1-one
CID 124886513
3-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9285506
methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]carbamate
CID 8856176
3-(4-chlorophenyl)-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 8856305
2-(2,4-dimethoxyphenyl)-1-[3-(4-methoxyphenoxy)propyl]pyrrolidine
CID 55409373
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 8853855
4-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylpyridin-2-one
CID 94385398
2-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]acetamide
CID 8857011

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-chloro-3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-one (CID 24505361) is 6-chloro-3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-chloro-3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-chloro-3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-one is COc1ccc(C2CCCN2Cn2c(=O)oc3cc(Cl)ccc32)c(OC)c1.
What is the InChIKey of 6-chloro-3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-one?
The InChIKey is DEPMZNCOPYAYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-25-14-6-7-15(18(11-14)26-2)16-4-3-9-22(16)12-23-17-8-5-13(21)10-19(17)27-20(23)24/h5-8,10-11,16H,3-4,9,12H2,1-2H3.
What are the key properties of 6-chloro-3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-one?
6-chloro-3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-one has a molecular weight of 388.85 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 24505361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).