2-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxymethyl]cyclopropane-1-carboxylic acid

C24H18F2N2O3 — CID 53372379

IUPAC2-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxymethyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1COc1nc2c(F)c(-c3ccc(-c4ccccc4)cc3)c(F)cc2[nH]1
InChIInChI=1S/C24H18F2N2O3/c25-18-11-19-22(28-24(27-19)31-12-16-10-17(16)23(29)30)21(26)20(18)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,11,16-17H,10,12H2,(H,27,28)(H,29,30)
InChIKeyXYDQMCFXISPLLU-UHFFFAOYSA-N
MW420.42 g/mol
LogP5.27
Rot. Bonds6

About 2-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxymethyl]cyclopropane-1-carboxylic acid

2-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxymethyl]cyclopropane-1-carboxylic acid (PubChem CID 53372379) has the molecular formula C24H18F2N2O3 and a molecular weight of 420.42 g/mol. Its IUPAC name is 2-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxymethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxymethyl]cyclopropane-1-carboxylic acid
PubChem CID53372379
Molecular FormulaC24H18F2N2O3
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC Name2-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxymethyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1COc1nc2c(F)c(-c3ccc(-c4ccccc4)cc3)c(F)cc2[nH]1
InChIInChI=1S/C24H18F2N2O3/c25-18-11-19-22(28-24(27-19)31-12-16-10-17(16)23(29)30)21(26)20(18)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,11,16-17H,10,12H2,(H,27,28)(H,29,30)
InChIKeyXYDQMCFXISPLLU-UHFFFAOYSA-N
XLogP5.27
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.42
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxymethyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

2-[4-[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]cyclohexyl]acetic acid
CID 56959224
2,2,2-trifluoroacetic acid;[1-[[4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methyl]piperidin-4-yl]methanol
CID 44525289
4-{[5-(biphenyl-4-yl)-4,6-difluoro-1H-benzimidazol-2-yl]oxy}-cyclohexane carboxylic acid
CID 67440573
US9540364, example 21
CID 73332407
4-[4-[4-[4,6-difluoro-2-[(3R,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]phenyl]butanoic acid
CID 118231497
4-[[4,6-difluoro-5-(4-pyrrolidin-1-ylphenyl)-1H-benzimidazol-2-yl]oxy]cyclohexane-1-carboxylic acid
CID 145949804
(2S,4R)-4-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]oxane-2-carboxylic acid
CID 145953850
(1R,2R)-2-[4-[3-fluoro-4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
CID 11214407
trans-2-({4'-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]biphenyl-4-yl}carbonyl)cyclopentanecarboxylic acid
CID 11374616
(1R,2R)-2-[4-[4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
CID 11576830
ethyl N-[6-(2,4,5-trifluorophenyl)-1H-benzimidazol-2-yl]carbamate
CID 21366079
2-[4-[4-[(5,6-difluoro-1H-benzimidazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
CID 21985784

Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxymethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxymethyl]cyclopropane-1-carboxylic acid (CID 53372379) is 2-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxymethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxymethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxymethyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1COc1nc2c(F)c(-c3ccc(-c4ccccc4)cc3)c(F)cc2[nH]1.
What is the InChIKey of 2-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxymethyl]cyclopropane-1-carboxylic acid?
The InChIKey is XYDQMCFXISPLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2O3/c25-18-11-19-22(28-24(27-19)31-12-16-10-17(16)23(29)30)21(26)20(18)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,11,16-17H,10,12H2,(H,27,28)(H,29,30).
What are the key properties of 2-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxymethyl]cyclopropane-1-carboxylic acid?
2-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxymethyl]cyclopropane-1-carboxylic acid has a molecular weight of 420.42 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-difluoro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxymethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 53372379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).