2-(3-methoxyphenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone

C25H30N2O4 — CID 50846510

IUPAC2-(3-methoxyphenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCCC2COc2ccc(C(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C25H30N2O4/c1-30-23-8-4-6-19(16-23)17-24(28)27-15-5-7-21(27)18-31-22-11-9-20(10-12-22)25(29)26-13-2-3-14-26/h4,6,8-12,16,21H,2-3,5,7,13-15,17-18H2,1H3
InChIKeyDFVFFJRDBHXERQ-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.54
Rot. Bonds7

About 2-(3-methoxyphenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone

2-(3-methoxyphenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 50846510) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone
PubChem CID50846510
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name2-(3-methoxyphenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone
SMILESCOc1cccc(CC(=O)N2CCCC2COc2ccc(C(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C25H30N2O4/c1-30-23-8-4-6-19(16-23)17-24(28)27-15-5-7-21(27)18-31-22-11-9-20(10-12-22)25(29)26-13-2-3-14-26/h4,6,8-12,16,21H,2-3,5,7,13-15,17-18H2,1H3
InChIKeyDFVFFJRDBHXERQ-UHFFFAOYSA-N
XLogP3.54
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3-methoxyphenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone (CID 50846510) is 2-(3-methoxyphenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3-methoxyphenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone is COc1cccc(CC(=O)N2CCCC2COc2ccc(C(=O)N3CCCC3)cc2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is DFVFFJRDBHXERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-30-23-8-4-6-19(16-23)17-24(28)27-15-5-7-21(27)18-31-22-11-9-20(10-12-22)25(29)26-13-2-3-14-26/h4,6,8-12,16,21H,2-3,5,7,13-15,17-18H2,1H3.
What are the key properties of 2-(3-methoxyphenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone?
2-(3-methoxyphenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 422.53 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-[2-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 50846510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).