[5-(2-ethoxyphenyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol

C25H28N2O3 — CID 167574448

IUPAC[5-(2-ethoxyphenyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol
SMILESCCOc1ccccc1-c1ccc(N2CC[C@H](Oc3ccc(C)cn3)C2)c(CO)c1
InChIInChI=1S/C25H28N2O3/c1-3-29-24-7-5-4-6-22(24)19-9-10-23(20(14-19)17-28)27-13-12-21(16-27)30-25-11-8-18(2)15-26-25/h4-11,14-15,21,28H,3,12-13,16-17H2,1-2H3/t21-/m0/s1
InChIKeyGIINWZAQTRQUMJ-NRFANRHFSA-N
MW404.51 g/mol
LogP4.61
Rot. Bonds7

About [5-(2-ethoxyphenyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol

[5-(2-ethoxyphenyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol (PubChem CID 167574448) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is [5-(2-ethoxyphenyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol.

Molecular Properties

Compound Name[5-(2-ethoxyphenyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol
PubChem CID167574448
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name[5-(2-ethoxyphenyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol
SMILESCCOc1ccccc1-c1ccc(N2CC[C@H](Oc3ccc(C)cn3)C2)c(CO)c1
InChIInChI=1S/C25H28N2O3/c1-3-29-24-7-5-4-6-22(24)19-9-10-23(20(14-19)17-28)27-13-12-21(16-27)30-25-11-8-18(2)15-26-25/h4-11,14-15,21,28H,3,12-13,16-17H2,1-2H3/t21-/m0/s1
InChIKeyGIINWZAQTRQUMJ-NRFANRHFSA-N
XLogP4.61
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(2-ethoxyphenyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol?
The IUPAC name of [5-(2-ethoxyphenyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol (CID 167574448) is [5-(2-ethoxyphenyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol.
What is the SMILES notation for [5-(2-ethoxyphenyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol?
The canonical SMILES for [5-(2-ethoxyphenyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol is CCOc1ccccc1-c1ccc(N2CC[C@H](Oc3ccc(C)cn3)C2)c(CO)c1.
What is the InChIKey of [5-(2-ethoxyphenyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol?
The InChIKey is GIINWZAQTRQUMJ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-3-29-24-7-5-4-6-22(24)19-9-10-23(20(14-19)17-28)27-13-12-21(16-27)30-25-11-8-18(2)15-26-25/h4-11,14-15,21,28H,3,12-13,16-17H2,1-2H3/t21-/m0/s1.
What are the key properties of [5-(2-ethoxyphenyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol?
[5-(2-ethoxyphenyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol has a molecular weight of 404.51 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-ethoxyphenyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]methanol is sourced from PubChem (CID 167574448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).