2-[4-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]oxyphenyl]hexan-3-one

C22H26ClNO2 — CID 159075656

IUPAC2-[4-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]oxyphenyl]hexan-3-one
SMILESCCCC(=O)C(C)c1ccc(O[C@@H]2CCN(c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C22H26ClNO2/c1-3-5-22(25)16(2)17-8-10-20(11-9-17)26-21-12-13-24(15-21)19-7-4-6-18(23)14-19/h4,6-11,14,16,21H,3,5,12-13,15H2,1-2H3/t16?,21-/m1/s1
InChIKeyKAFDZDRSHOIJAQ-CAWMZFRYSA-N
MW371.91 g/mol
LogP5.47
Rot. Bonds7

About 2-[4-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]oxyphenyl]hexan-3-one

2-[4-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]oxyphenyl]hexan-3-one (PubChem CID 159075656) has the molecular formula C22H26ClNO2 and a molecular weight of 371.91 g/mol. Its IUPAC name is 2-[4-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]oxyphenyl]hexan-3-one.

Molecular Properties

Compound Name2-[4-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]oxyphenyl]hexan-3-one
PubChem CID159075656
Molecular FormulaC22H26ClNO2
Molecular Weight371.91 g/mol
Exact Mass371.17
IUPAC Name2-[4-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]oxyphenyl]hexan-3-one
SMILESCCCC(=O)C(C)c1ccc(O[C@@H]2CCN(c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C22H26ClNO2/c1-3-5-22(25)16(2)17-8-10-20(11-9-17)26-21-12-13-24(15-21)19-7-4-6-18(23)14-19/h4,6-11,14,16,21H,3,5,12-13,15H2,1-2H3/t16?,21-/m1/s1
InChIKeyKAFDZDRSHOIJAQ-CAWMZFRYSA-N
XLogP5.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.91
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[1-(3-chlorophenyl)pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide
CID 123251215
2-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one
CID 147675125
2-[4-[(3R)-1-[2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hexan-3-one
CID 148908948
(4R)-4-[4-[1-[3-(difluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158548981
2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]heptan-3-one
CID 160874067
2-[4-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]oxyphenyl]-N-ethylpropanamide
CID 123697575
N-[1-[4-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123691720
N-[(1S)-1-[4-[1-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473406
2-[4-[1-(4-ethoxyphenyl)piperidin-4-yl]phenyl]hexan-3-one
CID 153105171
N-[1-[4-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123377438
2-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]hept-6-en-3-one
CID 158470832
2-[4-[1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]-6-fluorohexan-3-one
CID 161326856

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]oxyphenyl]hexan-3-one?
The IUPAC name of 2-[4-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]oxyphenyl]hexan-3-one (CID 159075656) is 2-[4-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]oxyphenyl]hexan-3-one.
What is the SMILES notation for 2-[4-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]oxyphenyl]hexan-3-one?
The canonical SMILES for 2-[4-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]oxyphenyl]hexan-3-one is CCCC(=O)C(C)c1ccc(O[C@@H]2CCN(c3cccc(Cl)c3)C2)cc1.
What is the InChIKey of 2-[4-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]oxyphenyl]hexan-3-one?
The InChIKey is KAFDZDRSHOIJAQ-CAWMZFRYSA-N. The full InChI is InChI=1S/C22H26ClNO2/c1-3-5-22(25)16(2)17-8-10-20(11-9-17)26-21-12-13-24(15-21)19-7-4-6-18(23)14-19/h4,6-11,14,16,21H,3,5,12-13,15H2,1-2H3/t16?,21-/m1/s1.
What are the key properties of 2-[4-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]oxyphenyl]hexan-3-one?
2-[4-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]oxyphenyl]hexan-3-one has a molecular weight of 371.91 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-1-(3-chlorophenyl)pyrrolidin-3-yl]oxyphenyl]hexan-3-one is sourced from PubChem (CID 159075656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).