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

C23H22ClFN2O3 — CID 156815660

IUPAC(2-chlorophenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol
SMILESOCc1cc(C(O)c2ccccc2Cl)ccc1N1CCC(Oc2ncccc2F)C1
InChIInChI=1S/C23H22ClFN2O3/c24-19-5-2-1-4-18(19)22(29)15-7-8-21(16(12-15)14-28)27-11-9-17(13-27)30-23-20(25)6-3-10-26-23/h1-8,10,12,17,22,28-29H,9,11,13-14H2
InChIKeyDXMAIYLAZZLEKW-UHFFFAOYSA-N
MW428.89 g/mol
LogP4.11
Rot. Bonds6

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

(2-chlorophenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol (PubChem CID 156815660) has the molecular formula C23H22ClFN2O3 and a molecular weight of 428.89 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol
PubChem CID156815660
Molecular FormulaC23H22ClFN2O3
Molecular Weight428.89 g/mol
Exact Mass428.13
IUPAC Name(2-chlorophenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol
SMILESOCc1cc(C(O)c2ccccc2Cl)ccc1N1CCC(Oc2ncccc2F)C1
InChIInChI=1S/C23H22ClFN2O3/c24-19-5-2-1-4-18(19)22(29)15-7-8-21(16(12-15)14-28)27-11-9-17(13-27)30-23-20(25)6-3-10-26-23/h1-8,10,12,17,22,28-29H,9,11,13-14H2
InChIKeyDXMAIYLAZZLEKW-UHFFFAOYSA-N
XLogP4.11
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.89
LogP ≤ 54.11
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-chlorophenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol?
The IUPAC name of (2-chlorophenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol (CID 156815660) is (2-chlorophenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol.
What is the SMILES notation for (2-chlorophenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol?
The canonical SMILES for (2-chlorophenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol is OCc1cc(C(O)c2ccccc2Cl)ccc1N1CCC(Oc2ncccc2F)C1.
What is the InChIKey of (2-chlorophenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol?
The InChIKey is DXMAIYLAZZLEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O3/c24-19-5-2-1-4-18(19)22(29)15-7-8-21(16(12-15)14-28)27-11-9-17(13-27)30-23-20(25)6-3-10-26-23/h1-8,10,12,17,22,28-29H,9,11,13-14H2.
What are the key properties of (2-chlorophenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol?
(2-chlorophenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol has a molecular weight of 428.89 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-[3-[(3-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]methanol is sourced from PubChem (CID 156815660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).