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

C18H15BrFNO4 — CID 175748452

IUPAC(2R)-2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid
SMILESCOc1ccc(F)cc1[C@H](C(=O)O)N1Cc2ccc(Br)c(C)c2C1=O
InChIInChI=1S/C18H15BrFNO4/c1-9-13(19)5-3-10-8-21(17(22)15(9)10)16(18(23)24)12-7-11(20)4-6-14(12)25-2/h3-7,16H,8H2,1-2H3,(H,23,24)/t16-/m1/s1
InChIKeyUUBGTNASIIXJSW-MRXNPFEDSA-N
MW408.22 g/mol
LogP3.69
Rot. Bonds4

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

(2R)-2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid (PubChem CID 175748452) has the molecular formula C18H15BrFNO4 and a molecular weight of 408.22 g/mol. Its IUPAC name is (2R)-2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name(2R)-2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid
PubChem CID175748452
Molecular FormulaC18H15BrFNO4
Molecular Weight408.22 g/mol
Exact Mass407.02
IUPAC Name(2R)-2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid
SMILESCOc1ccc(F)cc1[C@H](C(=O)O)N1Cc2ccc(Br)c(C)c2C1=O
InChIInChI=1S/C18H15BrFNO4/c1-9-13(19)5-3-10-8-21(17(22)15(9)10)16(18(23)24)12-7-11(20)4-6-14(12)25-2/h3-7,16H,8H2,1-2H3,(H,23,24)/t16-/m1/s1
InChIKeyUUBGTNASIIXJSW-MRXNPFEDSA-N
XLogP3.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.22
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid?
The IUPAC name of (2R)-2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid (CID 175748452) is (2R)-2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid.
What is the SMILES notation for (2R)-2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid?
The canonical SMILES for (2R)-2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid is COc1ccc(F)cc1[C@H](C(=O)O)N1Cc2ccc(Br)c(C)c2C1=O.
What is the InChIKey of (2R)-2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid?
The InChIKey is UUBGTNASIIXJSW-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H15BrFNO4/c1-9-13(19)5-3-10-8-21(17(22)15(9)10)16(18(23)24)12-7-11(20)4-6-14(12)25-2/h3-7,16H,8H2,1-2H3,(H,23,24)/t16-/m1/s1.
What are the key properties of (2R)-2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid?
(2R)-2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid has a molecular weight of 408.22 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-bromo-4-methyl-3-oxo-1H-isoindol-2-yl)-2-(5-fluoro-2-methoxyphenyl)acetic acid is sourced from PubChem (CID 175748452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).