methyl 2-[4-bromo-2-[[1-[2-[2-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxy]-1-cyano-2-phenylethoxy]methyl]phenyl]acetate

C34H28Br2FN3O5 — CID 171613928

IUPACmethyl 2-[4-bromo-2-[[1-[2-[2-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxy]-1-cyano-2-phenylethoxy]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Br)cc1COC(C#N)(Cc1ccccc1)OCCc1cc(C#N)ccc1COc1ccc(F)c(Br)n1
InChIInChI=1S/C34H28Br2FN3O5/c1-42-32(41)17-25-9-10-29(35)16-28(25)21-45-34(22-39,18-23-5-3-2-4-6-23)44-14-13-26-15-24(19-38)7-8-27(26)20-43-31-12-11-30(37)33(36)40-31/h2-12,15-16H,13-14,17-18,20-21H2,1H3
InChIKeyXCWGSBOBMQFFQL-UHFFFAOYSA-N
MW737.42 g/mol
LogP7.15
Rot. Bonds14

About methyl 2-[4-bromo-2-[[1-[2-[2-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxy]-1-cyano-2-phenylethoxy]methyl]phenyl]acetate

methyl 2-[4-bromo-2-[[1-[2-[2-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxy]-1-cyano-2-phenylethoxy]methyl]phenyl]acetate (PubChem CID 171613928) has the molecular formula C34H28Br2FN3O5 and a molecular weight of 737.42 g/mol. Its IUPAC name is methyl 2-[4-bromo-2-[[1-[2-[2-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxy]-1-cyano-2-phenylethoxy]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-bromo-2-[[1-[2-[2-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxy]-1-cyano-2-phenylethoxy]methyl]phenyl]acetate
PubChem CID171613928
Molecular FormulaC34H28Br2FN3O5
Molecular Weight737.42 g/mol
Exact Mass735.04
IUPAC Namemethyl 2-[4-bromo-2-[[1-[2-[2-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxy]-1-cyano-2-phenylethoxy]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Br)cc1COC(C#N)(Cc1ccccc1)OCCc1cc(C#N)ccc1COc1ccc(F)c(Br)n1
InChIInChI=1S/C34H28Br2FN3O5/c1-42-32(41)17-25-9-10-29(35)16-28(25)21-45-34(22-39,18-23-5-3-2-4-6-23)44-14-13-26-15-24(19-38)7-8-27(26)20-43-31-12-11-30(37)33(36)40-31/h2-12,15-16H,13-14,17-18,20-21H2,1H3
InChIKeyXCWGSBOBMQFFQL-UHFFFAOYSA-N
XLogP7.15
TPSA114.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.42
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 2-[4-bromo-2-[[1-[2-[2-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxy]-1-cyano-2-phenylethoxy]methyl]phenyl]acetate with MolForge

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Related Compounds

4-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-3-(2-hydroxyethyl)benzonitrile
CID 166136406
methyl 2-[2-[2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxymethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 166136455
methyl 2-[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]-2,5-difluorophenyl]acetate
CID 175522713
methyl 2-[2-[(6-bromo-2-pyridinyl)oxymethyl]-5-cyanophenyl]-2,2-difluoroacetate
CID 166136513
methyl 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylphenyl]acetate
CID 155433808
methyl 2-[4-cyano-2-(trifluoromethyl)phenyl]acetate
CID 171028603
methyl 2-[2-[(3-cyanophenoxy)methyl]phenyl]acetate
CID 115460593
methyl 2-[2-[(6-bromo-2-pyridinyl)oxymethyl]phenyl]acetate
CID 19366333
methyl 2-[4-bromo-2-(methoxymethyl)phenyl]acetate
CID 141482176
3-[(2-acetyl-4-bromophenoxy)methyl]-4-fluorobenzonitrile
CID 60705974
tert-butyl 4-[6-[(4-cyano-2-fluorophenyl)methoxy]-3-fluoro-2-pyridinyl]piperazine-1-carboxylate
CID 167093664
3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 43324600

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-bromo-2-[[1-[2-[2-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxy]-1-cyano-2-phenylethoxy]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-bromo-2-[[1-[2-[2-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxy]-1-cyano-2-phenylethoxy]methyl]phenyl]acetate (CID 171613928) is methyl 2-[4-bromo-2-[[1-[2-[2-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxy]-1-cyano-2-phenylethoxy]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-bromo-2-[[1-[2-[2-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxy]-1-cyano-2-phenylethoxy]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-bromo-2-[[1-[2-[2-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxy]-1-cyano-2-phenylethoxy]methyl]phenyl]acetate is COC(=O)Cc1ccc(Br)cc1COC(C#N)(Cc1ccccc1)OCCc1cc(C#N)ccc1COc1ccc(F)c(Br)n1.
What is the InChIKey of methyl 2-[4-bromo-2-[[1-[2-[2-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxy]-1-cyano-2-phenylethoxy]methyl]phenyl]acetate?
The InChIKey is XCWGSBOBMQFFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28Br2FN3O5/c1-42-32(41)17-25-9-10-29(35)16-28(25)21-45-34(22-39,18-23-5-3-2-4-6-23)44-14-13-26-15-24(19-38)7-8-27(26)20-43-31-12-11-30(37)33(36)40-31/h2-12,15-16H,13-14,17-18,20-21H2,1H3.
What are the key properties of methyl 2-[4-bromo-2-[[1-[2-[2-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxy]-1-cyano-2-phenylethoxy]methyl]phenyl]acetate?
methyl 2-[4-bromo-2-[[1-[2-[2-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxy]-1-cyano-2-phenylethoxy]methyl]phenyl]acetate has a molecular weight of 737.42 g/mol, XLogP of 7.15, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-bromo-2-[[1-[2-[2-[(6-bromo-5-fluoro-2-pyridinyl)oxymethyl]-5-cyanophenyl]ethoxy]-1-cyano-2-phenylethoxy]methyl]phenyl]acetate is sourced from PubChem (CID 171613928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).