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

C27H26Cl2FNO3 — CID 155686229

IUPAC2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCC(c1ccc(F)cc1)c1cc(Cc2c(Cl)cc(OCC(=O)N3CCCC3)cc2Cl)ccc1O
InChIInChI=1S/C27H26Cl2FNO3/c1-17(19-5-7-20(30)8-6-19)22-12-18(4-9-26(22)32)13-23-24(28)14-21(15-25(23)29)34-16-27(33)31-10-2-3-11-31/h4-9,12,14-15,17,32H,2-3,10-11,13,16H2,1H3
InChIKeySBALZMNIFRTTJR-UHFFFAOYSA-N
MW502.41 g/mol
LogP6.58
Rot. Bonds7

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

2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 155686229) has the molecular formula C27H26Cl2FNO3 and a molecular weight of 502.41 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID155686229
Molecular FormulaC27H26Cl2FNO3
Molecular Weight502.41 g/mol
Exact Mass501.13
IUPAC Name2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESCC(c1ccc(F)cc1)c1cc(Cc2c(Cl)cc(OCC(=O)N3CCCC3)cc2Cl)ccc1O
InChIInChI=1S/C27H26Cl2FNO3/c1-17(19-5-7-20(30)8-6-19)22-12-18(4-9-26(22)32)13-23-24(28)14-21(15-25(23)29)34-16-27(33)31-10-2-3-11-31/h4-9,12,14-15,17,32H,2-3,10-11,13,16H2,1H3
InChIKeySBALZMNIFRTTJR-UHFFFAOYSA-N
XLogP6.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.41
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Abx-002
CID 132160637
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
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
2-[3-Chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-piperidin-1-ylethanone
CID 155686184
2-[3,5-Dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]-1-piperidin-1-ylethanone
CID 155686196
1-(Aziridin-1-yl)-2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]ethanone
CID 155686197

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (CID 155686229) is 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is CC(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)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is SBALZMNIFRTTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2FNO3/c1-17(19-5-7-20(30)8-6-19)22-12-18(4-9-26(22)32)13-23-24(28)14-21(15-25(23)29)34-16-27(33)31-10-2-3-11-31/h4-9,12,14-15,17,32H,2-3,10-11,13,16H2,1H3.
What are the key properties of 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 502.41 g/mol, XLogP of 6.58, 7 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)ethyl]-4-hydroxyphenyl]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 155686229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).