2-ethoxy-4-[[1-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]benzimidazol-2-yl]methyl]benzoic acid

C24H23FN2O3 — CID 142209514

IUPAC2-ethoxy-4-[[1-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]benzimidazol-2-yl]methyl]benzoic acid
SMILESCCOc1cc(Cc2nc3ccccc3n2CC2=C(F)C=CCC2)ccc1C(=O)O
InChIInChI=1S/C24H23FN2O3/c1-2-30-22-13-16(11-12-18(22)24(28)29)14-23-26-20-9-5-6-10-21(20)27(23)15-17-7-3-4-8-19(17)25/h4-6,8-13H,2-3,7,14-15H2,1H3,(H,28,29)
InChIKeyHCTIIXCSBKWXFD-UHFFFAOYSA-N
MW406.46 g/mol
LogP5.30
Rot. Bonds7

About 2-ethoxy-4-[[1-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]benzimidazol-2-yl]methyl]benzoic acid

2-ethoxy-4-[[1-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]benzimidazol-2-yl]methyl]benzoic acid (PubChem CID 142209514) has the molecular formula C24H23FN2O3 and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-ethoxy-4-[[1-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]benzimidazol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-ethoxy-4-[[1-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]benzimidazol-2-yl]methyl]benzoic acid
PubChem CID142209514
Molecular FormulaC24H23FN2O3
Molecular Weight406.46 g/mol
Exact Mass406.17
IUPAC Name2-ethoxy-4-[[1-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]benzimidazol-2-yl]methyl]benzoic acid
SMILESCCOc1cc(Cc2nc3ccccc3n2CC2=C(F)C=CCC2)ccc1C(=O)O
InChIInChI=1S/C24H23FN2O3/c1-2-30-22-13-16(11-12-18(22)24(28)29)14-23-26-20-9-5-6-10-21(20)27(23)15-17-7-3-4-8-19(17)25/h4-6,8-13H,2-3,7,14-15H2,1H3,(H,28,29)
InChIKeyHCTIIXCSBKWXFD-UHFFFAOYSA-N
XLogP5.30
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.46
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[[1-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]benzimidazol-2-yl]methyl]benzoic acid?
The IUPAC name of 2-ethoxy-4-[[1-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]benzimidazol-2-yl]methyl]benzoic acid (CID 142209514) is 2-ethoxy-4-[[1-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]benzimidazol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 2-ethoxy-4-[[1-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]benzimidazol-2-yl]methyl]benzoic acid?
The canonical SMILES for 2-ethoxy-4-[[1-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]benzimidazol-2-yl]methyl]benzoic acid is CCOc1cc(Cc2nc3ccccc3n2CC2=C(F)C=CCC2)ccc1C(=O)O.
What is the InChIKey of 2-ethoxy-4-[[1-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]benzimidazol-2-yl]methyl]benzoic acid?
The InChIKey is HCTIIXCSBKWXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O3/c1-2-30-22-13-16(11-12-18(22)24(28)29)14-23-26-20-9-5-6-10-21(20)27(23)15-17-7-3-4-8-19(17)25/h4-6,8-13H,2-3,7,14-15H2,1H3,(H,28,29).
What are the key properties of 2-ethoxy-4-[[1-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]benzimidazol-2-yl]methyl]benzoic acid?
2-ethoxy-4-[[1-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]benzimidazol-2-yl]methyl]benzoic acid has a molecular weight of 406.46 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[[1-[(2-fluorocyclohexa-1,3-dien-1-yl)methyl]benzimidazol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 142209514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).