(4-bromophenyl)-[4-[(1-butylpyrrolidin-2-yl)methoxy]phenyl]methanone

C22H26BrNO2 — CID 151929620

IUPAC(4-bromophenyl)-[4-[(1-butylpyrrolidin-2-yl)methoxy]phenyl]methanone
SMILESCCCCN1CCCC1COc1ccc(C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H26BrNO2/c1-2-3-14-24-15-4-5-20(24)16-26-21-12-8-18(9-13-21)22(25)17-6-10-19(23)11-7-17/h6-13,20H,2-5,14-16H2,1H3
InChIKeySYMWCORWULKXRS-UHFFFAOYSA-N
MW416.36 g/mol
LogP5.32
Rot. Bonds8

About (4-bromophenyl)-[4-[(1-butylpyrrolidin-2-yl)methoxy]phenyl]methanone

(4-bromophenyl)-[4-[(1-butylpyrrolidin-2-yl)methoxy]phenyl]methanone (PubChem CID 151929620) has the molecular formula C22H26BrNO2 and a molecular weight of 416.36 g/mol. Its IUPAC name is (4-bromophenyl)-[4-[(1-butylpyrrolidin-2-yl)methoxy]phenyl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[4-[(1-butylpyrrolidin-2-yl)methoxy]phenyl]methanone
PubChem CID151929620
Molecular FormulaC22H26BrNO2
Molecular Weight416.36 g/mol
Exact Mass415.11
IUPAC Name(4-bromophenyl)-[4-[(1-butylpyrrolidin-2-yl)methoxy]phenyl]methanone
SMILESCCCCN1CCCC1COc1ccc(C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H26BrNO2/c1-2-3-14-24-15-4-5-20(24)16-26-21-12-8-18(9-13-21)22(25)17-6-10-19(23)11-7-17/h6-13,20H,2-5,14-16H2,1H3
InChIKeySYMWCORWULKXRS-UHFFFAOYSA-N
XLogP5.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.36
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[4-[(1-butylpyrrolidin-2-yl)methoxy]phenyl]methanone?
The IUPAC name of (4-bromophenyl)-[4-[(1-butylpyrrolidin-2-yl)methoxy]phenyl]methanone (CID 151929620) is (4-bromophenyl)-[4-[(1-butylpyrrolidin-2-yl)methoxy]phenyl]methanone.
What is the SMILES notation for (4-bromophenyl)-[4-[(1-butylpyrrolidin-2-yl)methoxy]phenyl]methanone?
The canonical SMILES for (4-bromophenyl)-[4-[(1-butylpyrrolidin-2-yl)methoxy]phenyl]methanone is CCCCN1CCCC1COc1ccc(C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (4-bromophenyl)-[4-[(1-butylpyrrolidin-2-yl)methoxy]phenyl]methanone?
The InChIKey is SYMWCORWULKXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO2/c1-2-3-14-24-15-4-5-20(24)16-26-21-12-8-18(9-13-21)22(25)17-6-10-19(23)11-7-17/h6-13,20H,2-5,14-16H2,1H3.
What are the key properties of (4-bromophenyl)-[4-[(1-butylpyrrolidin-2-yl)methoxy]phenyl]methanone?
(4-bromophenyl)-[4-[(1-butylpyrrolidin-2-yl)methoxy]phenyl]methanone has a molecular weight of 416.36 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[4-[(1-butylpyrrolidin-2-yl)methoxy]phenyl]methanone is sourced from PubChem (CID 151929620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).