(2R,3S)-4-bromo-5-chloro-6-fluoro-3-(methoxymethoxy)-2-phenyl-3H-1-benzofuran-2-carboxylic acid

C17H13BrClFO5 — CID 156856415

IUPAC(2R,3S)-4-bromo-5-chloro-6-fluoro-3-(methoxymethoxy)-2-phenyl-3H-1-benzofuran-2-carboxylic acid
SMILESCOCO[C@H]1c2c(cc(F)c(Cl)c2Br)O[C@]1(C(=O)O)c1ccccc1
InChIInChI=1S/C17H13BrClFO5/c1-23-8-24-15-12-11(7-10(20)14(19)13(12)18)25-17(15,16(21)22)9-5-3-2-4-6-9/h2-7,15H,8H2,1H3,(H,21,22)/t15-,17+/m0/s1
InChIKeyYSONPOIHONQJCX-DOTOQJQBSA-N
MW431.64 g/mol
LogP4.28
Rot. Bonds5

About (2R,3S)-4-bromo-5-chloro-6-fluoro-3-(methoxymethoxy)-2-phenyl-3H-1-benzofuran-2-carboxylic acid

(2R,3S)-4-bromo-5-chloro-6-fluoro-3-(methoxymethoxy)-2-phenyl-3H-1-benzofuran-2-carboxylic acid (PubChem CID 156856415) has the molecular formula C17H13BrClFO5 and a molecular weight of 431.64 g/mol. Its IUPAC name is (2R,3S)-4-bromo-5-chloro-6-fluoro-3-(methoxymethoxy)-2-phenyl-3H-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-4-bromo-5-chloro-6-fluoro-3-(methoxymethoxy)-2-phenyl-3H-1-benzofuran-2-carboxylic acid
PubChem CID156856415
Molecular FormulaC17H13BrClFO5
Molecular Weight431.64 g/mol
Exact Mass429.96
IUPAC Name(2R,3S)-4-bromo-5-chloro-6-fluoro-3-(methoxymethoxy)-2-phenyl-3H-1-benzofuran-2-carboxylic acid
SMILESCOCO[C@H]1c2c(cc(F)c(Cl)c2Br)O[C@]1(C(=O)O)c1ccccc1
InChIInChI=1S/C17H13BrClFO5/c1-23-8-24-15-12-11(7-10(20)14(19)13(12)18)25-17(15,16(21)22)9-5-3-2-4-6-9/h2-7,15H,8H2,1H3,(H,21,22)/t15-,17+/m0/s1
InChIKeyYSONPOIHONQJCX-DOTOQJQBSA-N
XLogP4.28
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.64
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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,3S)-4-bromo-5-chloro-6-fluoro-3-(methoxymethoxy)-2-phenyl-3H-1-benzofuran-2-carboxylic acid?
The IUPAC name of (2R,3S)-4-bromo-5-chloro-6-fluoro-3-(methoxymethoxy)-2-phenyl-3H-1-benzofuran-2-carboxylic acid (CID 156856415) is (2R,3S)-4-bromo-5-chloro-6-fluoro-3-(methoxymethoxy)-2-phenyl-3H-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-4-bromo-5-chloro-6-fluoro-3-(methoxymethoxy)-2-phenyl-3H-1-benzofuran-2-carboxylic acid?
The canonical SMILES for (2R,3S)-4-bromo-5-chloro-6-fluoro-3-(methoxymethoxy)-2-phenyl-3H-1-benzofuran-2-carboxylic acid is COCO[C@H]1c2c(cc(F)c(Cl)c2Br)O[C@]1(C(=O)O)c1ccccc1.
What is the InChIKey of (2R,3S)-4-bromo-5-chloro-6-fluoro-3-(methoxymethoxy)-2-phenyl-3H-1-benzofuran-2-carboxylic acid?
The InChIKey is YSONPOIHONQJCX-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H13BrClFO5/c1-23-8-24-15-12-11(7-10(20)14(19)13(12)18)25-17(15,16(21)22)9-5-3-2-4-6-9/h2-7,15H,8H2,1H3,(H,21,22)/t15-,17+/m0/s1.
What are the key properties of (2R,3S)-4-bromo-5-chloro-6-fluoro-3-(methoxymethoxy)-2-phenyl-3H-1-benzofuran-2-carboxylic acid?
(2R,3S)-4-bromo-5-chloro-6-fluoro-3-(methoxymethoxy)-2-phenyl-3H-1-benzofuran-2-carboxylic acid has a molecular weight of 431.64 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4-bromo-5-chloro-6-fluoro-3-(methoxymethoxy)-2-phenyl-3H-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 156856415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).