(2R)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid

C18H15BrFNO5 — CID 135351649

IUPAC(2R)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid
SMILESCOCOc1ccc(F)cc1[C@H](C(=O)O)N1Cc2ccc(Br)cc2C1=O
InChIInChI=1S/C18H15BrFNO5/c1-25-9-26-15-5-4-12(20)7-14(15)16(18(23)24)21-8-10-2-3-11(19)6-13(10)17(21)22/h2-7,16H,8-9H2,1H3,(H,23,24)/t16-/m1/s1
InChIKeyOULVNVPTXGGXLL-MRXNPFEDSA-N
MW424.22 g/mol
LogP3.35
Rot. Bonds6

About (2R)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid

(2R)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid (PubChem CID 135351649) has the molecular formula C18H15BrFNO5 and a molecular weight of 424.22 g/mol. Its IUPAC name is (2R)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name(2R)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid
PubChem CID135351649
Molecular FormulaC18H15BrFNO5
Molecular Weight424.22 g/mol
Exact Mass423.01
IUPAC Name(2R)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid
SMILESCOCOc1ccc(F)cc1[C@H](C(=O)O)N1Cc2ccc(Br)cc2C1=O
InChIInChI=1S/C18H15BrFNO5/c1-25-9-26-15-5-4-12(20)7-14(15)16(18(23)24)21-8-10-2-3-11(19)6-13(10)17(21)22/h2-7,16H,8-9H2,1H3,(H,23,24)/t16-/m1/s1
InChIKeyOULVNVPTXGGXLL-MRXNPFEDSA-N
XLogP3.35
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.22
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid?
The IUPAC name of (2R)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid (CID 135351649) is (2R)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid.
What is the SMILES notation for (2R)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid?
The canonical SMILES for (2R)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid is COCOc1ccc(F)cc1[C@H](C(=O)O)N1Cc2ccc(Br)cc2C1=O.
What is the InChIKey of (2R)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid?
The InChIKey is OULVNVPTXGGXLL-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H15BrFNO5/c1-25-9-26-15-5-4-12(20)7-14(15)16(18(23)24)21-8-10-2-3-11(19)6-13(10)17(21)22/h2-7,16H,8-9H2,1H3,(H,23,24)/t16-/m1/s1.
What are the key properties of (2R)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid?
(2R)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid has a molecular weight of 424.22 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-bromo-3-oxo-1H-isoindol-2-yl)-2-[5-fluoro-2-(methoxymethoxy)phenyl]acetic acid is sourced from PubChem (CID 135351649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).