(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R)-4-bromo-5-chloro-6-fluoro-3-(methoxymethyl)-2-phenyl-3H-1-benzofuran-2-yl]methyl-methylcarbamic acid
CID 166749148
(2S,3S)-2-(aminomethyl)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-3-ol
CID 156856084
tert-butyl N-[[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
CID 156856069
7-bromo-6-chloro-5-fluoro-2a-phenyl-1,7b-dihydrocyclobuta[b][1]benzofuran-2-one
CID 156855785
[(2R,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-pyridin-2-yl-3H-1-benzofuran-2-yl]methylcarbamic acid
CID 166749047
(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-carboxylic acid
CID 156855573
tert-butyl N-[4-[(2S,3S)-4-bromo-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-2-yl]-4-hydroxybutyl]carbamate
CID 156856056
tert-butyl N-[[(2S,3R)-4-bromo-5-chloro-6-fluoro-2-phenyl-3-(phenylmethoxymethyl)-3H-1-benzofuran-2-yl]methyl]-N-methylcarbamate
CID 156855729
azane;2-[(2R,3S)-4-bromo-5-chloro-6-fluoro-2,3-dimethyl-3H-1-benzofuran-2-yl]pyridine
CID 166749159
(2R)-4-[(2S,3S)-2-(aminomethyl)-5-chloro-6-fluoro-3-methyl-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-2-(2-methoxyethoxy)-2,3-dihydropyridine-5-carboxamide
CID 166768049
(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindole-2-carboxylic acid
CID 166749242
tert-butyl (2S)-2-[(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]pyrrolidine-1-carboxylate
CID 156855533

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).