(2-ethylphenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol

C25H27FN2O3 — CID 156814816

IUPAC(2-ethylphenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol
SMILESCCc1ccccc1C(O)c1ccc(N2CCC(Oc3ncccc3F)C2)c(CO)c1
InChIInChI=1S/C25H27FN2O3/c1-2-17-6-3-4-7-21(17)24(30)18-9-10-23(19(14-18)16-29)28-13-11-20(15-28)31-25-22(26)8-5-12-27-25/h3-10,12,14,20,24,29-30H,2,11,13,15-16H2,1H3
InChIKeyFBXQYUBWUBWUOJ-UHFFFAOYSA-N
MW422.50 g/mol
LogP4.01
Rot. Bonds7

About (2-ethylphenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol

(2-ethylphenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol (PubChem CID 156814816) has the molecular formula C25H27FN2O3 and a molecular weight of 422.50 g/mol. Its IUPAC name is (2-ethylphenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol.

Molecular Properties

Compound Name(2-ethylphenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol
PubChem CID156814816
Molecular FormulaC25H27FN2O3
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Name(2-ethylphenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol
SMILESCCc1ccccc1C(O)c1ccc(N2CCC(Oc3ncccc3F)C2)c(CO)c1
InChIInChI=1S/C25H27FN2O3/c1-2-17-6-3-4-7-21(17)24(30)18-9-10-23(19(14-18)16-29)28-13-11-20(15-28)31-25-22(26)8-5-12-27-25/h3-10,12,14,20,24,29-30H,2,11,13,15-16H2,1H3
InChIKeyFBXQYUBWUBWUOJ-UHFFFAOYSA-N
XLogP4.01
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-ethylphenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol?
The IUPAC name of (2-ethylphenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol (CID 156814816) is (2-ethylphenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol.
What is the SMILES notation for (2-ethylphenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol?
The canonical SMILES for (2-ethylphenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol is CCc1ccccc1C(O)c1ccc(N2CCC(Oc3ncccc3F)C2)c(CO)c1.
What is the InChIKey of (2-ethylphenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol?
The InChIKey is FBXQYUBWUBWUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O3/c1-2-17-6-3-4-7-21(17)24(30)18-9-10-23(19(14-18)16-29)28-13-11-20(15-28)31-25-22(26)8-5-12-27-25/h3-10,12,14,20,24,29-30H,2,11,13,15-16H2,1H3.
What are the key properties of (2-ethylphenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol?
(2-ethylphenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol has a molecular weight of 422.50 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylphenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol is sourced from PubChem (CID 156814816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).