2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone

C28H28Cl2FNO3 — CID 155686231

IUPAC2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCCC(c1ccc(F)cc1)c1cc(Cc2c(Cl)cc(OCC(=O)N3CCCC3)cc2Cl)ccc1O
InChIInChI=1S/C28H28Cl2FNO3/c1-2-22(19-6-8-20(31)9-7-19)23-13-18(5-10-27(23)33)14-24-25(29)15-21(16-26(24)30)35-17-28(34)32-11-3-4-12-32/h5-10,13,15-16,22,33H,2-4,11-12,14,17H2,1H3
InChIKeyBVIALCYAUYOBAQ-UHFFFAOYSA-N
MW516.44 g/mol
LogP6.97
Rot. Bonds8

About 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone

2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 155686231) has the molecular formula C28H28Cl2FNO3 and a molecular weight of 516.44 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID155686231
Molecular FormulaC28H28Cl2FNO3
Molecular Weight516.44 g/mol
Exact Mass515.14
IUPAC Name2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCCC(c1ccc(F)cc1)c1cc(Cc2c(Cl)cc(OCC(=O)N3CCCC3)cc2Cl)ccc1O
InChIInChI=1S/C28H28Cl2FNO3/c1-2-22(19-6-8-20(31)9-7-19)23-13-18(5-10-27(23)33)14-24-25(29)15-21(16-26(24)30)35-17-28(34)32-11-3-4-12-32/h5-10,13,15-16,22,33H,2-4,11-12,14,17H2,1H3
InChIKeyBVIALCYAUYOBAQ-UHFFFAOYSA-N
XLogP6.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.44
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (CID 155686231) is 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is CCC(c1ccc(F)cc1)c1cc(Cc2c(Cl)cc(OCC(=O)N3CCCC3)cc2Cl)ccc1O.
What is the InChIKey of 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is BVIALCYAUYOBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2FNO3/c1-2-22(19-6-8-20(31)9-7-19)23-13-18(5-10-27(23)33)14-24-25(29)15-21(16-26(24)30)35-17-28(34)32-11-3-4-12-32/h5-10,13,15-16,22,33H,2-4,11-12,14,17H2,1H3.
What are the key properties of 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 516.44 g/mol, XLogP of 6.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 155686231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).