(4R)-4-[4-(azetidin-3-yloxy)phenyl]pentan-2-one;(4R)-4-[4-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxyphenyl]pentan-2-one

C33H40ClN3O4 — CID 160796338

IUPAC(4R)-4-[4-(azetidin-3-yloxy)phenyl]pentan-2-one;(4R)-4-[4-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxyphenyl]pentan-2-one
SMILESCC(=O)C[C@@H](C)c1ccc(OC2CN(c3ccc(Cl)cn3)C2)cc1.CC(=O)C[C@@H](C)c1ccc(OC2CNC2)cc1
InChIInChI=1S/C19H21ClN2O2.C14H19NO2/c1-13(9-14(2)23)15-3-6-17(7-4-15)24-18-11-22(12-18)19-8-5-16(20)10-21-19;1-10(7-11(2)16)12-3-5-13(6-4-12)17-14-8-15-9-14/h3-8,10,13,18H,9,11-12H2,1-2H3;3-6,10,14-15H,7-9H2,1-2H3/t13-;10-/m11/s1
InChIKeySCMLSDVSJTYEAQ-RFSBDEKTSA-N
MW578.15 g/mol
LogP6.20
Rot. Bonds11

About (4R)-4-[4-(azetidin-3-yloxy)phenyl]pentan-2-one;(4R)-4-[4-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxyphenyl]pentan-2-one

(4R)-4-[4-(azetidin-3-yloxy)phenyl]pentan-2-one;(4R)-4-[4-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxyphenyl]pentan-2-one (PubChem CID 160796338) has the molecular formula C33H40ClN3O4 and a molecular weight of 578.15 g/mol. Its IUPAC name is (4R)-4-[4-(azetidin-3-yloxy)phenyl]pentan-2-one;(4R)-4-[4-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxyphenyl]pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[4-(azetidin-3-yloxy)phenyl]pentan-2-one;(4R)-4-[4-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxyphenyl]pentan-2-one
PubChem CID160796338
Molecular FormulaC33H40ClN3O4
Molecular Weight578.15 g/mol
Exact Mass577.27
IUPAC Name(4R)-4-[4-(azetidin-3-yloxy)phenyl]pentan-2-one;(4R)-4-[4-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxyphenyl]pentan-2-one
SMILESCC(=O)C[C@@H](C)c1ccc(OC2CN(c3ccc(Cl)cn3)C2)cc1.CC(=O)C[C@@H](C)c1ccc(OC2CNC2)cc1
InChIInChI=1S/C19H21ClN2O2.C14H19NO2/c1-13(9-14(2)23)15-3-6-17(7-4-15)24-18-11-22(12-18)19-8-5-16(20)10-21-19;1-10(7-11(2)16)12-3-5-13(6-4-12)17-14-8-15-9-14/h3-8,10,13,18H,9,11-12H2,1-2H3;3-6,10,14-15H,7-9H2,1-2H3/t13-;10-/m11/s1
InChIKeySCMLSDVSJTYEAQ-RFSBDEKTSA-N
XLogP6.20
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.15
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4R)-4-[4-(azetidin-3-yloxy)phenyl]pentan-2-one;(4R)-4-[4-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxyphenyl]pentan-2-one with MolForge

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Related Compounds

(4R)-4-[4-(azetidin-3-yloxy)phenyl]pentan-2-one
CID 146884141
(4R)-4-[4-[1-[5-(2-cyclopropylethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 149470737
4-[4-[1-[2-(ethylamino)pyrimidin-5-yl]azetidin-3-yl]oxyphenyl]pentan-2-one
CID 158419008
(4R)-4-[4-[1-(2-propoxypyrimidin-4-yl)azetidin-3-yl]oxyphenyl]pentan-2-one
CID 148584743
4-[4-[1-(4-cyclopentyloxyphenyl)azetidin-3-yl]oxyphenyl]pentan-2-one
CID 158241695
(4R)-4-[4-[(3R)-1-(5-ethoxypyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158443898
(4R)-4-[4-(1-isoquinolin-1-ylazetidin-3-yl)oxyphenyl]pentan-2-one
CID 159004367
(4R)-4-[4-[1-(6-chloropyrimidin-4-yl)azetidin-3-yl]oxyphenyl]pentan-2-one;(4R)-4-[4-[1-[6-[cyclopropylmethyl(methyl)amino]pyrimidin-4-yl]azetidin-3-yl]oxyphenyl]pentan-2-one
CID 161243698
N-[1-[4-[1-(5-propan-2-yl-2-pyridinyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123428625
(4R)-4-[4-[1-[2-(trifluoromethyl)-4-pyridinyl]azetidin-3-yl]oxyphenyl]pentan-2-one
CID 157482261
(4R)-4-[4-[1-(6-methylsulfanyl-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 161006415
(4R)-4-[4-[1-(3-fluoro-5-propoxy-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158599945

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-(azetidin-3-yloxy)phenyl]pentan-2-one;(4R)-4-[4-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxyphenyl]pentan-2-one?
The IUPAC name of (4R)-4-[4-(azetidin-3-yloxy)phenyl]pentan-2-one;(4R)-4-[4-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxyphenyl]pentan-2-one (CID 160796338) is (4R)-4-[4-(azetidin-3-yloxy)phenyl]pentan-2-one;(4R)-4-[4-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxyphenyl]pentan-2-one.
What is the SMILES notation for (4R)-4-[4-(azetidin-3-yloxy)phenyl]pentan-2-one;(4R)-4-[4-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxyphenyl]pentan-2-one?
The canonical SMILES for (4R)-4-[4-(azetidin-3-yloxy)phenyl]pentan-2-one;(4R)-4-[4-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxyphenyl]pentan-2-one is CC(=O)C[C@@H](C)c1ccc(OC2CN(c3ccc(Cl)cn3)C2)cc1.CC(=O)C[C@@H](C)c1ccc(OC2CNC2)cc1.
What is the InChIKey of (4R)-4-[4-(azetidin-3-yloxy)phenyl]pentan-2-one;(4R)-4-[4-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxyphenyl]pentan-2-one?
The InChIKey is SCMLSDVSJTYEAQ-RFSBDEKTSA-N. The full InChI is InChI=1S/C19H21ClN2O2.C14H19NO2/c1-13(9-14(2)23)15-3-6-17(7-4-15)24-18-11-22(12-18)19-8-5-16(20)10-21-19;1-10(7-11(2)16)12-3-5-13(6-4-12)17-14-8-15-9-14/h3-8,10,13,18H,9,11-12H2,1-2H3;3-6,10,14-15H,7-9H2,1-2H3/t13-;10-/m11/s1.
What are the key properties of (4R)-4-[4-(azetidin-3-yloxy)phenyl]pentan-2-one;(4R)-4-[4-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxyphenyl]pentan-2-one?
(4R)-4-[4-(azetidin-3-yloxy)phenyl]pentan-2-one;(4R)-4-[4-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxyphenyl]pentan-2-one has a molecular weight of 578.15 g/mol, XLogP of 6.20, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-(azetidin-3-yloxy)phenyl]pentan-2-one;(4R)-4-[4-[1-(5-chloro-2-pyridinyl)azetidin-3-yl]oxyphenyl]pentan-2-one is sourced from PubChem (CID 160796338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).