2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone

C27H26BrF2NO4 — CID 155686198

IUPAC2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone
SMILESCc1cc(OCC(=O)N2CCCC2)cc(Br)c1Cc1ccc(O)c(-c2cccc(OC(F)F)c2)c1
InChIInChI=1S/C27H26BrF2NO4/c1-17-11-21(34-16-26(33)31-9-2-3-10-31)15-24(28)22(17)12-18-7-8-25(32)23(13-18)19-5-4-6-20(14-19)35-27(29)30/h4-8,11,13-15,27,32H,2-3,9-10,12,16H2,1H3
InChIKeyHOXSJMQRCHAPHK-UHFFFAOYSA-N
MW546.41 g/mol
LogP6.32
Rot. Bonds8

About 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone

2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 155686198) has the molecular formula C27H26BrF2NO4 and a molecular weight of 546.41 g/mol. Its IUPAC name is 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID155686198
Molecular FormulaC27H26BrF2NO4
Molecular Weight546.41 g/mol
Exact Mass545.10
IUPAC Name2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone
SMILESCc1cc(OCC(=O)N2CCCC2)cc(Br)c1Cc1ccc(O)c(-c2cccc(OC(F)F)c2)c1
InChIInChI=1S/C27H26BrF2NO4/c1-17-11-21(34-16-26(33)31-9-2-3-10-31)15-24(28)22(17)12-18-7-8-25(32)23(13-18)19-5-4-6-20(14-19)35-27(29)30/h4-8,11,13-15,27,32H,2-3,9-10,12,16H2,1H3
InChIKeyHOXSJMQRCHAPHK-UHFFFAOYSA-N
XLogP6.32
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.41
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N-methylacetamide
CID 155686138
2-[3-bromo-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-N-methylacetamide
CID 155686182
2-((1-Bromonaphthalen-2-yl)oxy)-1-(3,3-difluoropyrrolidin-1-yl)ethanone
CID 176513386
N-benzyl-2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]acetamide
CID 139426691
2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N,N-dimethylacetamide
CID 139426831
2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-ethylacetamide
CID 139426843
2-[3-Bromo-4-[[4-hydroxy-3-(3-methylphenyl)phenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone
CID 158078526
2-[3-bromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-methylphenoxy]-N-cyclopropylacetamide
CID 163815873

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone (CID 155686198) is 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone is Cc1cc(OCC(=O)N2CCCC2)cc(Br)c1Cc1ccc(O)c(-c2cccc(OC(F)F)c2)c1.
What is the InChIKey of 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is HOXSJMQRCHAPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrF2NO4/c1-17-11-21(34-16-26(33)31-9-2-3-10-31)15-24(28)22(17)12-18-7-8-25(32)23(13-18)19-5-4-6-20(14-19)35-27(29)30/h4-8,11,13-15,27,32H,2-3,9-10,12,16H2,1H3.
What are the key properties of 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone?
2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 546.41 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-[[3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 155686198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).