(2-ethoxyphenyl)-[3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidin-1-yl]methanone

C26H26FNO3 — CID 67405945

IUPAC(2-ethoxyphenyl)-[3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidin-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CCC(COc2ccc(-c3ccc(F)cc3)cc2)C1
InChIInChI=1S/C26H26FNO3/c1-2-30-25-6-4-3-5-24(25)26(29)28-16-15-19(17-28)18-31-23-13-9-21(10-14-23)20-7-11-22(27)12-8-20/h3-14,19H,2,15-18H2,1H3
InChIKeySPGRAKVCCXYSGD-UHFFFAOYSA-N
MW419.50 g/mol
LogP5.43
Rot. Bonds7

About (2-ethoxyphenyl)-[3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidin-1-yl]methanone

(2-ethoxyphenyl)-[3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidin-1-yl]methanone (PubChem CID 67405945) has the molecular formula C26H26FNO3 and a molecular weight of 419.50 g/mol. Its IUPAC name is (2-ethoxyphenyl)-[3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-ethoxyphenyl)-[3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidin-1-yl]methanone
PubChem CID67405945
Molecular FormulaC26H26FNO3
Molecular Weight419.50 g/mol
Exact Mass419.19
IUPAC Name(2-ethoxyphenyl)-[3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidin-1-yl]methanone
SMILESCCOc1ccccc1C(=O)N1CCC(COc2ccc(-c3ccc(F)cc3)cc2)C1
InChIInChI=1S/C26H26FNO3/c1-2-30-25-6-4-3-5-24(25)26(29)28-16-15-19(17-28)18-31-23-13-9-21(10-14-23)20-7-11-22(27)12-8-20/h3-14,19H,2,15-18H2,1H3
InChIKeySPGRAKVCCXYSGD-UHFFFAOYSA-N
XLogP5.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-(2-ethoxyphenyl)methanone
CID 121022721
(2,6-dimethoxyphenyl)-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 110638674
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-(2-ethoxyphenoxy)phenyl]methanone
CID 124611885
[2-(2-ethoxyphenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613165
[3-(2-chloroethyl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 63395748
(2-ethoxyphenyl)-[3-[(4-fluorophenyl)methoxy]azetidin-1-yl]methanone
CID 53034644
[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 129367623
[(3S)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 96577246
methyl 1-(2-ethoxybenzoyl)piperidine-3-carboxylate
CID 78919045
(2-ethoxyphenyl)-[3-ethyl-4-(methylamino)piperidin-1-yl]methanone
CID 114506351
[4-[[(3S)-1-(4-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 95097674
[2-(cyclopropylmethoxy)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119646664

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl)-[3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (2-ethoxyphenyl)-[3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidin-1-yl]methanone (CID 67405945) is (2-ethoxyphenyl)-[3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-ethoxyphenyl)-[3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-ethoxyphenyl)-[3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidin-1-yl]methanone is CCOc1ccccc1C(=O)N1CCC(COc2ccc(-c3ccc(F)cc3)cc2)C1.
What is the InChIKey of (2-ethoxyphenyl)-[3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is SPGRAKVCCXYSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO3/c1-2-30-25-6-4-3-5-24(25)26(29)28-16-15-19(17-28)18-31-23-13-9-21(10-14-23)20-7-11-22(27)12-8-20/h3-14,19H,2,15-18H2,1H3.
What are the key properties of (2-ethoxyphenyl)-[3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidin-1-yl]methanone?
(2-ethoxyphenyl)-[3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 419.50 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl)-[3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 67405945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).