4-[4-[1-(4-cyclopentyloxyphenyl)azetidin-3-yl]oxyphenyl]pentan-2-one

C25H31NO3 — CID 158241695

IUPAC4-[4-[1-(4-cyclopentyloxyphenyl)azetidin-3-yl]oxyphenyl]pentan-2-one
SMILESCC(=O)CC(C)c1ccc(OC2CN(c3ccc(OC4CCCC4)cc3)C2)cc1
InChIInChI=1S/C25H31NO3/c1-18(15-19(2)27)20-7-11-23(12-8-20)29-25-16-26(17-25)21-9-13-24(14-10-21)28-22-5-3-4-6-22/h7-14,18,22,25H,3-6,15-17H2,1-2H3
InChIKeyGFPQMTVFAUVQLV-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.36
Rot. Bonds8

About 4-[4-[1-(4-cyclopentyloxyphenyl)azetidin-3-yl]oxyphenyl]pentan-2-one

4-[4-[1-(4-cyclopentyloxyphenyl)azetidin-3-yl]oxyphenyl]pentan-2-one (PubChem CID 158241695) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 4-[4-[1-(4-cyclopentyloxyphenyl)azetidin-3-yl]oxyphenyl]pentan-2-one.

Molecular Properties

Compound Name4-[4-[1-(4-cyclopentyloxyphenyl)azetidin-3-yl]oxyphenyl]pentan-2-one
PubChem CID158241695
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name4-[4-[1-(4-cyclopentyloxyphenyl)azetidin-3-yl]oxyphenyl]pentan-2-one
SMILESCC(=O)CC(C)c1ccc(OC2CN(c3ccc(OC4CCCC4)cc3)C2)cc1
InChIInChI=1S/C25H31NO3/c1-18(15-19(2)27)20-7-11-23(12-8-20)29-25-16-26(17-25)21-9-13-24(14-10-21)28-22-5-3-4-6-22/h7-14,18,22,25H,3-6,15-17H2,1-2H3
InChIKeyGFPQMTVFAUVQLV-UHFFFAOYSA-N
XLogP5.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[4-[1-[2-(ethylamino)pyrimidin-5-yl]azetidin-3-yl]oxyphenyl]pentan-2-one
CID 158419008
(4R)-4-[4-[1-[3-(difluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158548981
(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-(azetidin-3-yloxy)phenyl]pentan-2-one
CID 146884141
(4R)-4-[4-[1-[4-(cyclopropylmethoxy)phenyl]-4-ethoxypyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 146707123
(4R)-4-[4-(1-isoquinolin-1-ylazetidin-3-yl)oxyphenyl]pentan-2-one
CID 159004367
(4R)-4-[4-[(3R)-1-(5-ethoxypyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158443898
(4R)-4-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 159714756
(3S)-3-[4-[(3R)-1-(2-cyclobutyloxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]butanamide
CID 140648530
(4R)-4-[4-[(3R)-1-[6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158568488
3-[(1S)-1-[4-[1-(4-cyclopropyloxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea
CID 71622992

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(4-cyclopentyloxyphenyl)azetidin-3-yl]oxyphenyl]pentan-2-one?
The IUPAC name of 4-[4-[1-(4-cyclopentyloxyphenyl)azetidin-3-yl]oxyphenyl]pentan-2-one (CID 158241695) is 4-[4-[1-(4-cyclopentyloxyphenyl)azetidin-3-yl]oxyphenyl]pentan-2-one.
What is the SMILES notation for 4-[4-[1-(4-cyclopentyloxyphenyl)azetidin-3-yl]oxyphenyl]pentan-2-one?
The canonical SMILES for 4-[4-[1-(4-cyclopentyloxyphenyl)azetidin-3-yl]oxyphenyl]pentan-2-one is CC(=O)CC(C)c1ccc(OC2CN(c3ccc(OC4CCCC4)cc3)C2)cc1.
What is the InChIKey of 4-[4-[1-(4-cyclopentyloxyphenyl)azetidin-3-yl]oxyphenyl]pentan-2-one?
The InChIKey is GFPQMTVFAUVQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-18(15-19(2)27)20-7-11-23(12-8-20)29-25-16-26(17-25)21-9-13-24(14-10-21)28-22-5-3-4-6-22/h7-14,18,22,25H,3-6,15-17H2,1-2H3.
What are the key properties of 4-[4-[1-(4-cyclopentyloxyphenyl)azetidin-3-yl]oxyphenyl]pentan-2-one?
4-[4-[1-(4-cyclopentyloxyphenyl)azetidin-3-yl]oxyphenyl]pentan-2-one has a molecular weight of 393.53 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-cyclopentyloxyphenyl)azetidin-3-yl]oxyphenyl]pentan-2-one is sourced from PubChem (CID 158241695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).