4-[[1-[(4-bromo-2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid

C24H20BrFN2O3 — CID 142209521

IUPAC4-[[1-[(4-bromo-2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid
SMILESCCOc1cc(Cc2nc3ccccc3n2Cc2ccc(Br)cc2F)ccc1C(=O)O
InChIInChI=1S/C24H20BrFN2O3/c1-2-31-22-11-15(7-10-18(22)24(29)30)12-23-27-20-5-3-4-6-21(20)28(23)14-16-8-9-17(25)13-19(16)26/h3-11,13H,2,12,14H2,1H3,(H,29,30)
InChIKeyVYDZZFZQERSJNK-UHFFFAOYSA-N
MW483.34 g/mol
LogP5.67
Rot. Bonds7

About 4-[[1-[(4-bromo-2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid

4-[[1-[(4-bromo-2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid (PubChem CID 142209521) has the molecular formula C24H20BrFN2O3 and a molecular weight of 483.34 g/mol. Its IUPAC name is 4-[[1-[(4-bromo-2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid.

Molecular Properties

Compound Name4-[[1-[(4-bromo-2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid
PubChem CID142209521
Molecular FormulaC24H20BrFN2O3
Molecular Weight483.34 g/mol
Exact Mass482.06
IUPAC Name4-[[1-[(4-bromo-2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid
SMILESCCOc1cc(Cc2nc3ccccc3n2Cc2ccc(Br)cc2F)ccc1C(=O)O
InChIInChI=1S/C24H20BrFN2O3/c1-2-31-22-11-15(7-10-18(22)24(29)30)12-23-27-20-5-3-4-6-21(20)28(23)14-16-8-9-17(25)13-19(16)26/h3-11,13H,2,12,14H2,1H3,(H,29,30)
InChIKeyVYDZZFZQERSJNK-UHFFFAOYSA-N
XLogP5.67
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.34
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-bromo-2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid?
The IUPAC name of 4-[[1-[(4-bromo-2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid (CID 142209521) is 4-[[1-[(4-bromo-2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid.
What is the SMILES notation for 4-[[1-[(4-bromo-2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid?
The canonical SMILES for 4-[[1-[(4-bromo-2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid is CCOc1cc(Cc2nc3ccccc3n2Cc2ccc(Br)cc2F)ccc1C(=O)O.
What is the InChIKey of 4-[[1-[(4-bromo-2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid?
The InChIKey is VYDZZFZQERSJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrFN2O3/c1-2-31-22-11-15(7-10-18(22)24(29)30)12-23-27-20-5-3-4-6-21(20)28(23)14-16-8-9-17(25)13-19(16)26/h3-11,13H,2,12,14H2,1H3,(H,29,30).
What are the key properties of 4-[[1-[(4-bromo-2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid?
4-[[1-[(4-bromo-2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid has a molecular weight of 483.34 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-bromo-2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid is sourced from PubChem (CID 142209521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).