5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]benzoic acid

C21H18BrNO3 — CID 58415800

IUPAC5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]benzoic acid
SMILESCCOc1cccc(-c2ccc(Cc3ccc(Br)cc3C(=O)O)cn2)c1
InChIInChI=1S/C21H18BrNO3/c1-2-26-18-5-3-4-16(11-18)20-9-6-14(13-23-20)10-15-7-8-17(22)12-19(15)21(24)25/h3-9,11-13H,2,10H2,1H3,(H,24,25)
InChIKeyALGVCIFFHOGEDP-UHFFFAOYSA-N
MW412.28 g/mol
LogP5.20
Rot. Bonds6

About 5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]benzoic acid

5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]benzoic acid (PubChem CID 58415800) has the molecular formula C21H18BrNO3 and a molecular weight of 412.28 g/mol. Its IUPAC name is 5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]benzoic acid
PubChem CID58415800
Molecular FormulaC21H18BrNO3
Molecular Weight412.28 g/mol
Exact Mass411.05
IUPAC Name5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]benzoic acid
SMILESCCOc1cccc(-c2ccc(Cc3ccc(Br)cc3C(=O)O)cn2)c1
InChIInChI=1S/C21H18BrNO3/c1-2-26-18-5-3-4-16(11-18)20-9-6-14(13-23-20)10-15-7-8-17(22)12-19(15)21(24)25/h3-9,11-13H,2,10H2,1H3,(H,24,25)
InChIKeyALGVCIFFHOGEDP-UHFFFAOYSA-N
XLogP5.20
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.28
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-ethoxyphenyl)-5-(methylsulfonylmethyl)pyridine
CID 74241458
3-(3-ethoxyphenyl)-6-oxo-1H-pyridazine-5-carboxylic acid
CID 82445938
4-bromo-2-(3-ethoxyphenoxy)benzoic acid
CID 62335777
2-(3-ethoxyphenyl)-1H-imidazole-5-carboxylic acid
CID 62252661
2-chloro-5-(3-ethoxyphenyl)pyrazine
CID 56721049
3-(3-ethoxyphenyl)-2-methylbenzoic acid
CID 53226301
1-[6-(3-ethoxyphenyl)-2-methyl-3-pyridinyl]ethanone
CID 82453012
2-[[2-chloro-4-(3-ethoxyphenyl)phenyl]methyl]pyridine-3-carboxylic acid
CID 162176572
2-(3-ethoxyphenyl)-8-methoxyquinoline-4-carboxylic acid
CID 7139832
5-(3-bromophenyl)-2-methoxypyridine-3-carboxylic acid
CID 117222132
5-cyclopropyl-2-[[2-(3-cyclopropyloxyphenyl)pyrimidin-5-yl]methyl]benzoic acid
CID 58415862
6-bromo-2-(3-ethoxyphenyl)-1,3-benzoxazole
CID 23025986

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]benzoic acid?
The IUPAC name of 5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]benzoic acid (CID 58415800) is 5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]benzoic acid.
What is the SMILES notation for 5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]benzoic acid?
The canonical SMILES for 5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]benzoic acid is CCOc1cccc(-c2ccc(Cc3ccc(Br)cc3C(=O)O)cn2)c1.
What is the InChIKey of 5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]benzoic acid?
The InChIKey is ALGVCIFFHOGEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO3/c1-2-26-18-5-3-4-16(11-18)20-9-6-14(13-23-20)10-15-7-8-17(22)12-19(15)21(24)25/h3-9,11-13H,2,10H2,1H3,(H,24,25).
What are the key properties of 5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]benzoic acid?
5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]benzoic acid has a molecular weight of 412.28 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]benzoic acid is sourced from PubChem (CID 58415800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).