(3S)-7-benzoyl-5-bromo-2,3-dihydro-1-benzofuran-3-carboxylic acid

C16H11BrO4 — CID 129361424

IUPAC(3S)-7-benzoyl-5-bromo-2,3-dihydro-1-benzofuran-3-carboxylic acid
SMILESO=C(c1ccccc1)c1cc(Br)cc2c1OC[C@H]2C(=O)O
InChIInChI=1S/C16H11BrO4/c17-10-6-11-13(16(19)20)8-21-15(11)12(7-10)14(18)9-4-2-1-3-5-9/h1-7,13H,8H2,(H,19,20)/t13-/m1/s1
InChIKeyAPBIYNLXAKPHGT-CYBMUJFWSA-N
MW347.16 g/mol
LogP3.24
Rot. Bonds3

About (3S)-7-benzoyl-5-bromo-2,3-dihydro-1-benzofuran-3-carboxylic acid

(3S)-7-benzoyl-5-bromo-2,3-dihydro-1-benzofuran-3-carboxylic acid (PubChem CID 129361424) has the molecular formula C16H11BrO4 and a molecular weight of 347.16 g/mol. Its IUPAC name is (3S)-7-benzoyl-5-bromo-2,3-dihydro-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-7-benzoyl-5-bromo-2,3-dihydro-1-benzofuran-3-carboxylic acid
PubChem CID129361424
Molecular FormulaC16H11BrO4
Molecular Weight347.16 g/mol
Exact Mass345.98
IUPAC Name(3S)-7-benzoyl-5-bromo-2,3-dihydro-1-benzofuran-3-carboxylic acid
SMILESO=C(c1ccccc1)c1cc(Br)cc2c1OC[C@H]2C(=O)O
InChIInChI=1S/C16H11BrO4/c17-10-6-11-13(16(19)20)8-21-15(11)12(7-10)14(18)9-4-2-1-3-5-9/h1-7,13H,8H2,(H,19,20)/t13-/m1/s1
InChIKeyAPBIYNLXAKPHGT-CYBMUJFWSA-N
XLogP3.24
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-carboxylic acid
CID 15589404
(7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl) hydrogen carbonate
CID 70468676
(5-bromo-3-fluoro-2-hydroxyphenyl)-phenylmethanone
CID 62380850
7-benzoyl-3-methyl-2,3-dihydro-1-benzofuran-4-carboxylic acid
CID 173328533
5-(2-benzoyl-4-bromophenyl)furan-2-carbaldehyde
CID 169336137
[5-bromo-2-(2-iodophenyl)phenyl]-phenylmethanone
CID 175168856
methyl 5-bromo-7-tert-butyl-2,3-dihydro-1-benzofuran-3-carboxylate
CID 59268315
(2,3-diamino-4,5-dibromophenyl)-phenylmethanone
CID 90217028
2-[2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]phenyl]acetic acid
CID 167786782
2-(6-benzoyl-1,3-benzodioxol-5-yl)-1-phenylethanone
CID 159306695
(3S)-5-N,7-N-dimethyl-3-phenyl-2,3-dihydro-1-benzofuran-5,7-dicarboxamide
CID 164609742
diphenylmethanone
CID 3102

Frequently Asked Questions

What is the IUPAC name of (3S)-7-benzoyl-5-bromo-2,3-dihydro-1-benzofuran-3-carboxylic acid?
The IUPAC name of (3S)-7-benzoyl-5-bromo-2,3-dihydro-1-benzofuran-3-carboxylic acid (CID 129361424) is (3S)-7-benzoyl-5-bromo-2,3-dihydro-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for (3S)-7-benzoyl-5-bromo-2,3-dihydro-1-benzofuran-3-carboxylic acid?
The canonical SMILES for (3S)-7-benzoyl-5-bromo-2,3-dihydro-1-benzofuran-3-carboxylic acid is O=C(c1ccccc1)c1cc(Br)cc2c1OC[C@H]2C(=O)O.
What is the InChIKey of (3S)-7-benzoyl-5-bromo-2,3-dihydro-1-benzofuran-3-carboxylic acid?
The InChIKey is APBIYNLXAKPHGT-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H11BrO4/c17-10-6-11-13(16(19)20)8-21-15(11)12(7-10)14(18)9-4-2-1-3-5-9/h1-7,13H,8H2,(H,19,20)/t13-/m1/s1.
What are the key properties of (3S)-7-benzoyl-5-bromo-2,3-dihydro-1-benzofuran-3-carboxylic acid?
(3S)-7-benzoyl-5-bromo-2,3-dihydro-1-benzofuran-3-carboxylic acid has a molecular weight of 347.16 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-benzoyl-5-bromo-2,3-dihydro-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 129361424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).