(4R)-4-[4-[1-[2-fluoro-4-(2-methoxyethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one

C24H30FNO4 — CID 153169982

IUPAC(4R)-4-[4-[1-[2-fluoro-4-(2-methoxyethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
SMILESCOCCOc1ccc(N2CCC(Oc3ccc([C@H](C)CC(C)=O)cc3)C2)c(F)c1
InChIInChI=1S/C24H30FNO4/c1-17(14-18(2)27)19-4-6-20(7-5-19)30-22-10-11-26(16-22)24-9-8-21(15-23(24)25)29-13-12-28-3/h4-9,15,17,22H,10-14,16H2,1-3H3/t17-,22?/m1/s1
InChIKeyWEACZAXPKNNJNH-PLEWWHCXSA-N
MW415.51 g/mol
LogP4.59
Rot. Bonds10

About (4R)-4-[4-[1-[2-fluoro-4-(2-methoxyethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one

(4R)-4-[4-[1-[2-fluoro-4-(2-methoxyethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one (PubChem CID 153169982) has the molecular formula C24H30FNO4 and a molecular weight of 415.51 g/mol. Its IUPAC name is (4R)-4-[4-[1-[2-fluoro-4-(2-methoxyethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[4-[1-[2-fluoro-4-(2-methoxyethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
PubChem CID153169982
Molecular FormulaC24H30FNO4
Molecular Weight415.51 g/mol
Exact Mass415.22
IUPAC Name(4R)-4-[4-[1-[2-fluoro-4-(2-methoxyethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
SMILESCOCCOc1ccc(N2CCC(Oc3ccc([C@H](C)CC(C)=O)cc3)C2)c(F)c1
InChIInChI=1S/C24H30FNO4/c1-17(14-18(2)27)19-4-6-20(7-5-19)30-22-10-11-26(16-22)24-9-8-21(15-23(24)25)29-13-12-28-3/h4-9,15,17,22H,10-14,16H2,1-3H3/t17-,22?/m1/s1
InChIKeyWEACZAXPKNNJNH-PLEWWHCXSA-N
XLogP4.59
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-[4-[1-[2-fluoro-4-(2-methoxyethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473386
(4R)-4-[4-[1-(3-fluoro-5-propoxy-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158599945
(4R)-4-[4-[(3R)-1-(3,5-difluoro-6-piperidin-1-yl-2-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 159714756
N-[(1S)-1-[4-[1-(4-ethoxy-2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473436
(4R)-4-[4-[1-(5-methyl-2-propoxy-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 157334363
(4R)-4-[4-[1-[3-(difluoromethyl)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 158548981
(4R)-4-[4-[1-(6-methylsulfanyl-3-pyridinyl)pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 161006415
3-[3-[4-[(2R)-4-oxopentan-2-yl]phenoxy]pyrrolidin-1-yl]-6-propoxypyridine-2-carbonitrile
CID 161374342
N-[1-[4-[1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123718547
(4R)-4-[4-[(3R)-1-[2-(2-hydroxy-2-methylpropoxy)-3-methoxy-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 148951835
(4R)-4-[4-[1-[5-(2-cyclopropylethoxy)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 149470737
(4R)-4-[4-[1-[3-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one
CID 162170036

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[1-[2-fluoro-4-(2-methoxyethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
The IUPAC name of (4R)-4-[4-[1-[2-fluoro-4-(2-methoxyethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one (CID 153169982) is (4R)-4-[4-[1-[2-fluoro-4-(2-methoxyethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one.
What is the SMILES notation for (4R)-4-[4-[1-[2-fluoro-4-(2-methoxyethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
The canonical SMILES for (4R)-4-[4-[1-[2-fluoro-4-(2-methoxyethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one is COCCOc1ccc(N2CCC(Oc3ccc([C@H](C)CC(C)=O)cc3)C2)c(F)c1.
What is the InChIKey of (4R)-4-[4-[1-[2-fluoro-4-(2-methoxyethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
The InChIKey is WEACZAXPKNNJNH-PLEWWHCXSA-N. The full InChI is InChI=1S/C24H30FNO4/c1-17(14-18(2)27)19-4-6-20(7-5-19)30-22-10-11-26(16-22)24-9-8-21(15-23(24)25)29-13-12-28-3/h4-9,15,17,22H,10-14,16H2,1-3H3/t17-,22?/m1/s1.
What are the key properties of (4R)-4-[4-[1-[2-fluoro-4-(2-methoxyethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one?
(4R)-4-[4-[1-[2-fluoro-4-(2-methoxyethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one has a molecular weight of 415.51 g/mol, XLogP of 4.59, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-[1-[2-fluoro-4-(2-methoxyethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]pentan-2-one is sourced from PubChem (CID 153169982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).