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

C26H23Cl2F2NO4 — CID 155686305

IUPAC2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1cc(Cl)c(Cc2ccc(O)c(-c3cccc(OC(F)F)c3)c2)c(Cl)c1)N1CCCC1
InChIInChI=1S/C26H23Cl2F2NO4/c27-22-13-19(34-15-25(33)31-8-1-2-9-31)14-23(28)21(22)11-16-6-7-24(32)20(10-16)17-4-3-5-18(12-17)35-26(29)30/h3-7,10,12-14,26,32H,1-2,8-9,11,15H2
InChIKeyOHNISRMORHHBHE-UHFFFAOYSA-N
MW522.38 g/mol
LogP6.56
Rot. Bonds8

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

2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 155686305) has the molecular formula C26H23Cl2F2NO4 and a molecular weight of 522.38 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID155686305
Molecular FormulaC26H23Cl2F2NO4
Molecular Weight522.38 g/mol
Exact Mass521.10
IUPAC Name2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1cc(Cl)c(Cc2ccc(O)c(-c3cccc(OC(F)F)c3)c2)c(Cl)c1)N1CCCC1
InChIInChI=1S/C26H23Cl2F2NO4/c27-22-13-19(34-15-25(33)31-8-1-2-9-31)14-23(28)21(22)11-16-6-7-24(32)20(10-16)17-4-3-5-18(12-17)35-26(29)30/h3-7,10,12-14,26,32H,1-2,8-9,11,15H2
InChIKeyOHNISRMORHHBHE-UHFFFAOYSA-N
XLogP6.56
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.38
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,4-dichlorophenyl)ethyl]-2-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-7-hydroxynaphthalen-2-yl]oxyacetamide
CID 134152452
3-(2-chloro-4-hydroxyphenyl)-2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol
CID 89619807
3-(2-chloro-4-hydroxyphenyl)-2-[4-[2-[3-(fluoromethyl)pyrrolidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol
CID 89619808
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide
CID 139426657
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 139426692
2-[3,5-dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2-difluoroethyl)acetamide
CID 139426707
1-(2-chloro-4-methoxyphenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
CID 153638999
3-[2-chloro-4-(trifluoromethoxy)phenyl]-1-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
CID 153639013
2-[3-Chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone
CID 155686146
1-(Azetidin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone
CID 155686156
2-[3,5-dichloro-4-[[3-[(1R)-1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-N,N-dimethylacetamide
CID 155686158
1-(Azetidin-1-yl)-2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]ethanone
CID 155686181

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (CID 155686305) is 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is O=C(COc1cc(Cl)c(Cc2ccc(O)c(-c3cccc(OC(F)F)c3)c2)c(Cl)c1)N1CCCC1.
What is the InChIKey of 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is OHNISRMORHHBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2F2NO4/c27-22-13-19(34-15-25(33)31-8-1-2-9-31)14-23(28)21(22)11-16-6-7-24(32)20(10-16)17-4-3-5-18(12-17)35-26(29)30/h3-7,10,12-14,26,32H,1-2,8-9,11,15H2.
What are the key properties of 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 522.38 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 155686305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).