1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-(2-chlorophenoxy)propan-1-one

C20H21BrClNO3 — CID 60618941

IUPAC1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-(2-chlorophenoxy)propan-1-one
SMILESCOc1ccc(Br)cc1C1CCCN1C(=O)CCOc1ccccc1Cl
InChIInChI=1S/C20H21BrClNO3/c1-25-18-9-8-14(21)13-15(18)17-6-4-11-23(17)20(24)10-12-26-19-7-3-2-5-16(19)22/h2-3,5,7-9,13,17H,4,6,10-12H2,1H3
InChIKeyRXOGSCNKHGDDGZ-UHFFFAOYSA-N
MW438.75 g/mol
LogP5.24
Rot. Bonds6

About 1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-(2-chlorophenoxy)propan-1-one

1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-(2-chlorophenoxy)propan-1-one (PubChem CID 60618941) has the molecular formula C20H21BrClNO3 and a molecular weight of 438.75 g/mol. Its IUPAC name is 1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-(2-chlorophenoxy)propan-1-one.

Molecular Properties

Compound Name1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-(2-chlorophenoxy)propan-1-one
PubChem CID60618941
Molecular FormulaC20H21BrClNO3
Molecular Weight438.75 g/mol
Exact Mass437.04
IUPAC Name1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-(2-chlorophenoxy)propan-1-one
SMILESCOc1ccc(Br)cc1C1CCCN1C(=O)CCOc1ccccc1Cl
InChIInChI=1S/C20H21BrClNO3/c1-25-18-9-8-14(21)13-15(18)17-6-4-11-23(17)20(24)10-12-26-19-7-3-2-5-16(19)22/h2-3,5,7-9,13,17H,4,6,10-12H2,1H3
InChIKeyRXOGSCNKHGDDGZ-UHFFFAOYSA-N
XLogP5.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.75
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-2-methylsulfanylethanone
CID 56822662
1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 60618818
2-chloro-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 176997579
[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 119765016
1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propan-1-one
CID 60618845
3-(2-chlorophenoxy)-1-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 129492126
4-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]butanoic acid
CID 119135164
2-(2-chlorophenoxy)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 51325114
2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde
CID 9009568
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 8598631
1-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 53017065
1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-(methylamino)ethanone
CID 83625391

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-(2-chlorophenoxy)propan-1-one?
The IUPAC name of 1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-(2-chlorophenoxy)propan-1-one (CID 60618941) is 1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-(2-chlorophenoxy)propan-1-one.
What is the SMILES notation for 1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-(2-chlorophenoxy)propan-1-one?
The canonical SMILES for 1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-(2-chlorophenoxy)propan-1-one is COc1ccc(Br)cc1C1CCCN1C(=O)CCOc1ccccc1Cl.
What is the InChIKey of 1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-(2-chlorophenoxy)propan-1-one?
The InChIKey is RXOGSCNKHGDDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClNO3/c1-25-18-9-8-14(21)13-15(18)17-6-4-11-23(17)20(24)10-12-26-19-7-3-2-5-16(19)22/h2-3,5,7-9,13,17H,4,6,10-12H2,1H3.
What are the key properties of 1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-(2-chlorophenoxy)propan-1-one?
1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-(2-chlorophenoxy)propan-1-one has a molecular weight of 438.75 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromo-2-methoxyphenyl)pyrrolidin-1-yl]-3-(2-chlorophenoxy)propan-1-one is sourced from PubChem (CID 60618941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).