4-[[1-[(2,6-difluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid

C24H20F2N2O3 — CID 142209534

IUPAC4-[[1-[(2,6-difluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid
SMILESCCOc1cc(Cc2nc3ccccc3n2Cc2c(F)cccc2F)ccc1C(=O)O
InChIInChI=1S/C24H20F2N2O3/c1-2-31-22-12-15(10-11-16(22)24(29)30)13-23-27-20-8-3-4-9-21(20)28(23)14-17-18(25)6-5-7-19(17)26/h3-12H,2,13-14H2,1H3,(H,29,30)
InChIKeyREXLQFDGFPAVCS-UHFFFAOYSA-N
MW422.43 g/mol
LogP5.05
Rot. Bonds7

About 4-[[1-[(2,6-difluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid

4-[[1-[(2,6-difluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid (PubChem CID 142209534) has the molecular formula C24H20F2N2O3 and a molecular weight of 422.43 g/mol. Its IUPAC name is 4-[[1-[(2,6-difluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid.

Molecular Properties

Compound Name4-[[1-[(2,6-difluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid
PubChem CID142209534
Molecular FormulaC24H20F2N2O3
Molecular Weight422.43 g/mol
Exact Mass422.14
IUPAC Name4-[[1-[(2,6-difluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid
SMILESCCOc1cc(Cc2nc3ccccc3n2Cc2c(F)cccc2F)ccc1C(=O)O
InChIInChI=1S/C24H20F2N2O3/c1-2-31-22-12-15(10-11-16(22)24(29)30)13-23-27-20-8-3-4-9-21(20)28(23)14-17-18(25)6-5-7-19(17)26/h3-12H,2,13-14H2,1H3,(H,29,30)
InChIKeyREXLQFDGFPAVCS-UHFFFAOYSA-N
XLogP5.05
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.43
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2,6-difluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid?
The IUPAC name of 4-[[1-[(2,6-difluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid (CID 142209534) is 4-[[1-[(2,6-difluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid.
What is the SMILES notation for 4-[[1-[(2,6-difluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid?
The canonical SMILES for 4-[[1-[(2,6-difluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid is CCOc1cc(Cc2nc3ccccc3n2Cc2c(F)cccc2F)ccc1C(=O)O.
What is the InChIKey of 4-[[1-[(2,6-difluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid?
The InChIKey is REXLQFDGFPAVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N2O3/c1-2-31-22-12-15(10-11-16(22)24(29)30)13-23-27-20-8-3-4-9-21(20)28(23)14-17-18(25)6-5-7-19(17)26/h3-12H,2,13-14H2,1H3,(H,29,30).
What are the key properties of 4-[[1-[(2,6-difluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid?
4-[[1-[(2,6-difluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid has a molecular weight of 422.43 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2,6-difluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-ethoxybenzoic acid is sourced from PubChem (CID 142209534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).