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

C15H9BrClFO3 — CID 156855573

IUPAC(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-carboxylic acid
SMILESO=C(O)[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2Br)O1
InChIInChI=1S/C15H9BrClFO3/c16-12-9-7-15(14(19)20,8-4-2-1-3-5-8)21-11(9)6-10(18)13(12)17/h1-6H,7H2,(H,19,20)/t15-/m0/s1
InChIKeyOGUWJXIGYLIPLS-HNNXBMFYSA-N
MW371.59 g/mol
LogP4.16
Rot. Bonds2

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

(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-carboxylic acid (PubChem CID 156855573) has the molecular formula C15H9BrClFO3 and a molecular weight of 371.59 g/mol. Its IUPAC name is (2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-carboxylic acid
PubChem CID156855573
Molecular FormulaC15H9BrClFO3
Molecular Weight371.59 g/mol
Exact Mass369.94
IUPAC Name(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-carboxylic acid
SMILESO=C(O)[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2Br)O1
InChIInChI=1S/C15H9BrClFO3/c16-12-9-7-15(14(19)20,8-4-2-1-3-5-8)21-11(9)6-10(18)13(12)17/h1-6H,7H2,(H,19,20)/t15-/m0/s1
InChIKeyOGUWJXIGYLIPLS-HNNXBMFYSA-N
XLogP4.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.59
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-carboxylic acid?
The IUPAC name of (2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-carboxylic acid (CID 156855573) is (2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for (2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-carboxylic acid?
The canonical SMILES for (2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-carboxylic acid is O=C(O)[C@@]1(c2ccccc2)Cc2c(cc(F)c(Cl)c2Br)O1.
What is the InChIKey of (2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-carboxylic acid?
The InChIKey is OGUWJXIGYLIPLS-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H9BrClFO3/c16-12-9-7-15(14(19)20,8-4-2-1-3-5-8)21-11(9)6-10(18)13(12)17/h1-6H,7H2,(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-carboxylic acid?
(2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-carboxylic acid has a molecular weight of 371.59 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-bromo-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 156855573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).