ethyl 2-[2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol

C50H54N4O7 — CID 167532967

IUPACethyl 2-[2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol
SMILESCCOC(=O)COc1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C)cn2)C1.Cc1ccc(O[C@@H]2CCN(c3ccc(-c4ccccc4)cc3OCCO)C2)nc1
InChIInChI=1S/C26H28N2O4.C24H26N2O3/c1-3-30-26(29)18-31-24-15-21(20-7-5-4-6-8-20)10-11-23(24)28-14-13-22(17-28)32-25-12-9-19(2)16-27-25;1-18-7-10-24(25-16-18)29-21-11-12-26(17-21)22-9-8-20(15-23(22)28-14-13-27)19-5-3-2-4-6-19/h4-12,15-16,22H,3,13-14,17-18H2,1-2H3;2-10,15-16,21,27H,11-14,17H2,1H3/t22-;21-/m01/s1
InChIKeyAFIFAXXYQDQCJU-AKNYUCHNSA-N
MW823.00 g/mol
LogP8.74
Rot. Bonds15

About ethyl 2-[2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol

ethyl 2-[2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol (PubChem CID 167532967) has the molecular formula C50H54N4O7 and a molecular weight of 823.00 g/mol. Its IUPAC name is ethyl 2-[2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol.

Molecular Properties

Compound Nameethyl 2-[2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol
PubChem CID167532967
Molecular FormulaC50H54N4O7
Molecular Weight823.00 g/mol
Exact Mass822.40
IUPAC Nameethyl 2-[2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol
SMILESCCOC(=O)COc1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C)cn2)C1.Cc1ccc(O[C@@H]2CCN(c3ccc(-c4ccccc4)cc3OCCO)C2)nc1
InChIInChI=1S/C26H28N2O4.C24H26N2O3/c1-3-30-26(29)18-31-24-15-21(20-7-5-4-6-8-20)10-11-23(24)28-14-13-22(17-28)32-25-12-9-19(2)16-27-25;1-18-7-10-24(25-16-18)29-21-11-12-26(17-21)22-9-8-20(15-23(22)28-14-13-27)19-5-3-2-4-6-19/h4-12,15-16,22H,3,13-14,17-18H2,1-2H3;2-10,15-16,21,27H,11-14,17H2,1H3/t22-;21-/m01/s1
InChIKeyAFIFAXXYQDQCJU-AKNYUCHNSA-N
XLogP8.74
TPSA115.71 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.00
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol with MolForge

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Launch Full Analysis

Related Compounds

(R)-2-(4-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)biphenyl-3-yloxy)ethanol
CID 156815027
ethyl 2-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetate
CID 156815380
2-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]ethanol
CID 156815676
Ethyl 2-[5-phenyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetate
CID 156814437
methoxyethane;2-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetaldehyde
CID 156815424
ethyl 2-[5-phenyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetate
CID 166004511
2-[5-phenyl-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetic acid
CID 166681296
2-[5-(2-chlorophenyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetic acid
CID 166681331
2-[5-Phenyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetaldehyde
CID 166683212
2-[5-Phenyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]ethanol
CID 166683272
2-[5-Phenyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetic acid
CID 170313327
2-[5-(2-Chlorophenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]phenoxy]acetic acid
CID 170313394

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol?
The IUPAC name of ethyl 2-[2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol (CID 167532967) is ethyl 2-[2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol.
What is the SMILES notation for ethyl 2-[2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol?
The canonical SMILES for ethyl 2-[2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol is CCOC(=O)COc1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C)cn2)C1.Cc1ccc(O[C@@H]2CCN(c3ccc(-c4ccccc4)cc3OCCO)C2)nc1.
What is the InChIKey of ethyl 2-[2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol?
The InChIKey is AFIFAXXYQDQCJU-AKNYUCHNSA-N. The full InChI is InChI=1S/C26H28N2O4.C24H26N2O3/c1-3-30-26(29)18-31-24-15-21(20-7-5-4-6-8-20)10-11-23(24)28-14-13-22(17-28)32-25-12-9-19(2)16-27-25;1-18-7-10-24(25-16-18)29-21-11-12-26(17-21)22-9-8-20(15-23(22)28-14-13-27)19-5-3-2-4-6-19/h4-12,15-16,22H,3,13-14,17-18H2,1-2H3;2-10,15-16,21,27H,11-14,17H2,1H3/t22-;21-/m01/s1.
What are the key properties of ethyl 2-[2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol?
ethyl 2-[2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol has a molecular weight of 823.00 g/mol, XLogP of 8.74, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]acetate;2-[2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylphenoxy]ethanol is sourced from PubChem (CID 167532967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).