methyl 2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetate

C19H17BrFNO4 — CID 153408850

IUPACmethyl 2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetate
SMILESCOC(=O)C(c1cc(F)ccc1OC)N1Cc2ccc(Br)c(C)c2C1=O
InChIInChI=1S/C19H17BrFNO4/c1-10-14(20)6-4-11-9-22(18(23)16(10)11)17(19(24)26-3)13-8-12(21)5-7-15(13)25-2/h4-8,17H,9H2,1-3H3
InChIKeyBGZOQTNRJYTUNR-UHFFFAOYSA-N
MW422.25 g/mol
LogP3.78
Rot. Bonds4

About methyl 2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetate

methyl 2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetate (PubChem CID 153408850) has the molecular formula C19H17BrFNO4 and a molecular weight of 422.25 g/mol. Its IUPAC name is methyl 2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetate
PubChem CID153408850
Molecular FormulaC19H17BrFNO4
Molecular Weight422.25 g/mol
Exact Mass421.03
IUPAC Namemethyl 2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetate
SMILESCOC(=O)C(c1cc(F)ccc1OC)N1Cc2ccc(Br)c(C)c2C1=O
InChIInChI=1S/C19H17BrFNO4/c1-10-14(20)6-4-11-9-22(18(23)16(10)11)17(19(24)26-3)13-8-12(21)5-7-15(13)25-2/h4-8,17H,9H2,1-3H3
InChIKeyBGZOQTNRJYTUNR-UHFFFAOYSA-N
XLogP3.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.25
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetate with MolForge

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Related Compounds

(2R)-2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid
CID 175748452
(2R)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid
CID 135351649
6-bromo-2-[1-(2-ethoxy-5-fluorophenyl)-2-oxopropyl]-3H-isoindol-1-one
CID 167693040
methyl 2-(2-bromo-5-fluorophenyl)-2-hydroxyacetate
CID 103946884
3-amino-3-(5-fluoro-2-methoxyphenyl)-N'-methylpropanehydrazide
CID 116849643
4-amino-4-(5-fluoro-2-methoxyphenyl)butan-2-one
CID 116940506
(2-bromo-5-methylphenyl)-(5-fluoro-2-methoxyphenyl)methanol
CID 81111399
[(2-bromo-5-fluorophenyl)-(2-methoxy-5-methylphenyl)methyl]hydrazine
CID 105303569
(2R)-2-(4-chloro-7-fluoro-5-iodo-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
CID 175690312
lithium;2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-[4-(3-hydroxypropoxy)butylamino]-3-oxo-1H-isoindol-2-yl]acetic acid;methane;methyl 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-[4-(3-hydroxypropoxy)butylamino]-3-oxo-1H-isoindol-2-yl]acetate;hydroxide
CID 159347242
methyl 2-[cyclopropyl(methyl)amino]-2-(5-fluoro-2-methoxyphenyl)acetate
CID 116857401
(3-bromo-2-fluorophenyl)-(5-fluoro-2-methoxyphenyl)methanamine
CID 107950245

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetate?
The IUPAC name of methyl 2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetate (CID 153408850) is methyl 2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetate.
What is the SMILES notation for methyl 2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetate?
The canonical SMILES for methyl 2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetate is COC(=O)C(c1cc(F)ccc1OC)N1Cc2ccc(Br)c(C)c2C1=O.
What is the InChIKey of methyl 2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetate?
The InChIKey is BGZOQTNRJYTUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFNO4/c1-10-14(20)6-4-11-9-22(18(23)16(10)11)17(19(24)26-3)13-8-12(21)5-7-15(13)25-2/h4-8,17H,9H2,1-3H3.
What are the key properties of methyl 2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetate?
methyl 2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetate has a molecular weight of 422.25 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetate is sourced from PubChem (CID 153408850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).