1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-methyl-3-phenoxypropan-2-ol

C20H24ClNO3 — CID 141041968

IUPAC1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-methyl-3-phenoxypropan-2-ol
SMILESCC(O)(COc1ccccc1)CN1CCC(Oc2ccc(Cl)cc2)C1
InChIInChI=1S/C20H24ClNO3/c1-20(23,15-24-17-5-3-2-4-6-17)14-22-12-11-19(13-22)25-18-9-7-16(21)8-10-18/h2-10,19,23H,11-15H2,1H3
InChIKeyCLZLVZBVDQJDAU-UHFFFAOYSA-N
MW361.87 g/mol
LogP3.62
Rot. Bonds7

About 1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-methyl-3-phenoxypropan-2-ol

1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-methyl-3-phenoxypropan-2-ol (PubChem CID 141041968) has the molecular formula C20H24ClNO3 and a molecular weight of 361.87 g/mol. Its IUPAC name is 1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-methyl-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-methyl-3-phenoxypropan-2-ol
PubChem CID141041968
Molecular FormulaC20H24ClNO3
Molecular Weight361.87 g/mol
Exact Mass361.14
IUPAC Name1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-methyl-3-phenoxypropan-2-ol
SMILESCC(O)(COc1ccccc1)CN1CCC(Oc2ccc(Cl)cc2)C1
InChIInChI=1S/C20H24ClNO3/c1-20(23,15-24-17-5-3-2-4-6-17)14-22-12-11-19(13-22)25-18-9-7-16(21)8-10-18/h2-10,19,23H,11-15H2,1H3
InChIKeyCLZLVZBVDQJDAU-UHFFFAOYSA-N
XLogP3.62
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-methyl-3-phenoxypropan-2-ol?
The IUPAC name of 1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-methyl-3-phenoxypropan-2-ol (CID 141041968) is 1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-methyl-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-methyl-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-methyl-3-phenoxypropan-2-ol is CC(O)(COc1ccccc1)CN1CCC(Oc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-methyl-3-phenoxypropan-2-ol?
The InChIKey is CLZLVZBVDQJDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO3/c1-20(23,15-24-17-5-3-2-4-6-17)14-22-12-11-19(13-22)25-18-9-7-16(21)8-10-18/h2-10,19,23H,11-15H2,1H3.
What are the key properties of 1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-methyl-3-phenoxypropan-2-ol?
1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-methyl-3-phenoxypropan-2-ol has a molecular weight of 361.87 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-methyl-3-phenoxypropan-2-ol is sourced from PubChem (CID 141041968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).