2-[4-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylpyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]-6-(hydroxymethyl)oxan-4-ol

C37H40FNO5 — CID 143298790

IUPAC2-[4-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylpyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
SMILESOCC1CC(O)CC(c2ccc(-c3ccc(C4C(CCC(O)c5ccc(F)cc5)CCN4c4ccccc4)c(O)c3)cc2)O1
InChIInChI=1S/C37H40FNO5/c38-29-14-10-25(11-15-29)34(42)17-13-27-18-19-39(30-4-2-1-3-5-30)37(27)33-16-12-28(20-35(33)43)24-6-8-26(9-7-24)36-22-31(41)21-32(23-40)44-36/h1-12,14-16,20,27,31-32,34,36-37,40-43H,13,17-19,21-23H2
InChIKeySYODOKBYTRMWJM-UHFFFAOYSA-N
MW597.73 g/mol
LogP6.85
Rot. Bonds9

About 2-[4-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylpyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]-6-(hydroxymethyl)oxan-4-ol

2-[4-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylpyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 143298790) has the molecular formula C37H40FNO5 and a molecular weight of 597.73 g/mol. Its IUPAC name is 2-[4-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylpyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name2-[4-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylpyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
PubChem CID143298790
Molecular FormulaC37H40FNO5
Molecular Weight597.73 g/mol
Exact Mass597.29
IUPAC Name2-[4-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylpyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
SMILESOCC1CC(O)CC(c2ccc(-c3ccc(C4C(CCC(O)c5ccc(F)cc5)CCN4c4ccccc4)c(O)c3)cc2)O1
InChIInChI=1S/C37H40FNO5/c38-29-14-10-25(11-15-29)34(42)17-13-27-18-19-39(30-4-2-1-3-5-30)37(27)33-16-12-28(20-35(33)43)24-6-8-26(9-7-24)36-22-31(41)21-32(23-40)44-36/h1-12,14-16,20,27,31-32,34,36-37,40-43H,13,17-19,21-23H2
InChIKeySYODOKBYTRMWJM-UHFFFAOYSA-N
XLogP6.85
TPSA93.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.73
LogP ≤ 56.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylpyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of 2-[4-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylpyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]-6-(hydroxymethyl)oxan-4-ol (CID 143298790) is 2-[4-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylpyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]-6-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for 2-[4-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylpyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for 2-[4-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylpyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]-6-(hydroxymethyl)oxan-4-ol is OCC1CC(O)CC(c2ccc(-c3ccc(C4C(CCC(O)c5ccc(F)cc5)CCN4c4ccccc4)c(O)c3)cc2)O1.
What is the InChIKey of 2-[4-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylpyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is SYODOKBYTRMWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FNO5/c38-29-14-10-25(11-15-29)34(42)17-13-27-18-19-39(30-4-2-1-3-5-30)37(27)33-16-12-28(20-35(33)43)24-6-8-26(9-7-24)36-22-31(41)21-32(23-40)44-36/h1-12,14-16,20,27,31-32,34,36-37,40-43H,13,17-19,21-23H2.
What are the key properties of 2-[4-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylpyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?
2-[4-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylpyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 597.73 g/mol, XLogP of 6.85, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-[3-(4-fluorophenyl)-3-hydroxypropyl]-1-phenylpyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 143298790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).