methyl 2-[4-bromo-2-[2-[5-[(6-chloro-2-pyridinyl)-hydroxymethyl]-2-cyanophenyl]ethoxymethyl]phenyl]acetate

C25H22BrClN2O4 — CID 175531863

IUPACmethyl 2-[4-bromo-2-[2-[5-[(6-chloro-2-pyridinyl)-hydroxymethyl]-2-cyanophenyl]ethoxymethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Br)cc1COCCc1cc(C(O)c2cccc(Cl)n2)ccc1C#N
InChIInChI=1S/C25H22BrClN2O4/c1-32-24(30)13-16-7-8-21(26)12-20(16)15-33-10-9-17-11-18(5-6-19(17)14-28)25(31)22-3-2-4-23(27)29-22/h2-8,11-12,25,31H,9-10,13,15H2,1H3
InChIKeyDJPODTHOJADQIA-UHFFFAOYSA-N
MW529.82 g/mol
LogP4.93
Rot. Bonds9

About methyl 2-[4-bromo-2-[2-[5-[(6-chloro-2-pyridinyl)-hydroxymethyl]-2-cyanophenyl]ethoxymethyl]phenyl]acetate

methyl 2-[4-bromo-2-[2-[5-[(6-chloro-2-pyridinyl)-hydroxymethyl]-2-cyanophenyl]ethoxymethyl]phenyl]acetate (PubChem CID 175531863) has the molecular formula C25H22BrClN2O4 and a molecular weight of 529.82 g/mol. Its IUPAC name is methyl 2-[4-bromo-2-[2-[5-[(6-chloro-2-pyridinyl)-hydroxymethyl]-2-cyanophenyl]ethoxymethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-bromo-2-[2-[5-[(6-chloro-2-pyridinyl)-hydroxymethyl]-2-cyanophenyl]ethoxymethyl]phenyl]acetate
PubChem CID175531863
Molecular FormulaC25H22BrClN2O4
Molecular Weight529.82 g/mol
Exact Mass528.05
IUPAC Namemethyl 2-[4-bromo-2-[2-[5-[(6-chloro-2-pyridinyl)-hydroxymethyl]-2-cyanophenyl]ethoxymethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Br)cc1COCCc1cc(C(O)c2cccc(Cl)n2)ccc1C#N
InChIInChI=1S/C25H22BrClN2O4/c1-32-24(30)13-16-7-8-21(26)12-20(16)15-33-10-9-17-11-18(5-6-19(17)14-28)25(31)22-3-2-4-23(27)29-22/h2-8,11-12,25,31H,9-10,13,15H2,1H3
InChIKeyDJPODTHOJADQIA-UHFFFAOYSA-N
XLogP4.93
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.82
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[4-bromo-2-[2-[5-[(6-chloro-2-pyridinyl)-hydroxymethyl]-2-cyanophenyl]ethoxymethyl]phenyl]acetate with MolForge

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Related Compounds

4-[(6-chloro-2-pyridinyl)-hydroxymethyl]-2-(2-hydroxyethyl)benzonitrile
CID 175531896
methyl 2-[4-bromo-2-(methoxymethyl)phenyl]acetate
CID 141482176
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-(2-chloro-5-cyano-4-pyridinyl)acetate
CID 131074208
methyl 2-[5-(chloromethyl)-4-cyano-2-methylphenyl]acetate
CID 131372810
4-[(6-chloro-2-pyridinyl)-hydroxymethyl]-3-(hydroxymethyl)benzonitrile
CID 175531855
methyl 2-(2-cyano-4-methoxyphenyl)acetate
CID 67407512
methyl 2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]acetate
CID 134635199
methyl 2-(5-bromo-2-cyanophenoxy)acetate
CID 163353823
methyl 2-[6-chloro-5-cyano-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134685308
methyl 2-[2-bromo-4-cyano-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134686057
methyl 2-[3-(aminomethyl)-2-bromo-4-cyanophenyl]acetate
CID 134658068

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-bromo-2-[2-[5-[(6-chloro-2-pyridinyl)-hydroxymethyl]-2-cyanophenyl]ethoxymethyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-bromo-2-[2-[5-[(6-chloro-2-pyridinyl)-hydroxymethyl]-2-cyanophenyl]ethoxymethyl]phenyl]acetate (CID 175531863) is methyl 2-[4-bromo-2-[2-[5-[(6-chloro-2-pyridinyl)-hydroxymethyl]-2-cyanophenyl]ethoxymethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-bromo-2-[2-[5-[(6-chloro-2-pyridinyl)-hydroxymethyl]-2-cyanophenyl]ethoxymethyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-bromo-2-[2-[5-[(6-chloro-2-pyridinyl)-hydroxymethyl]-2-cyanophenyl]ethoxymethyl]phenyl]acetate is COC(=O)Cc1ccc(Br)cc1COCCc1cc(C(O)c2cccc(Cl)n2)ccc1C#N.
What is the InChIKey of methyl 2-[4-bromo-2-[2-[5-[(6-chloro-2-pyridinyl)-hydroxymethyl]-2-cyanophenyl]ethoxymethyl]phenyl]acetate?
The InChIKey is DJPODTHOJADQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClN2O4/c1-32-24(30)13-16-7-8-21(26)12-20(16)15-33-10-9-17-11-18(5-6-19(17)14-28)25(31)22-3-2-4-23(27)29-22/h2-8,11-12,25,31H,9-10,13,15H2,1H3.
What are the key properties of methyl 2-[4-bromo-2-[2-[5-[(6-chloro-2-pyridinyl)-hydroxymethyl]-2-cyanophenyl]ethoxymethyl]phenyl]acetate?
methyl 2-[4-bromo-2-[2-[5-[(6-chloro-2-pyridinyl)-hydroxymethyl]-2-cyanophenyl]ethoxymethyl]phenyl]acetate has a molecular weight of 529.82 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-bromo-2-[2-[5-[(6-chloro-2-pyridinyl)-hydroxymethyl]-2-cyanophenyl]ethoxymethyl]phenyl]acetate is sourced from PubChem (CID 175531863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).