1-(3,5-difluorophenyl)-2-[6-(1-hydroxyethyl)-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione

C24H18F2N2O3 — CID 91154998

IUPAC1-(3,5-difluorophenyl)-2-[6-(1-hydroxyethyl)-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione
SMILESCC(O)c1ccc2nc(C(C(=O)c3ccccc3)C(=O)c3cc(F)cc(F)c3)[nH]c2c1
InChIInChI=1S/C24H18F2N2O3/c1-13(29)15-7-8-19-20(11-15)28-24(27-19)21(22(30)14-5-3-2-4-6-14)23(31)16-9-17(25)12-18(26)10-16/h2-13,21,29H,1H3,(H,27,28)
InChIKeyRDPDGKBKNJKHRX-UHFFFAOYSA-N
MW420.42 g/mol
LogP4.74
Rot. Bonds6

About 1-(3,5-difluorophenyl)-2-[6-(1-hydroxyethyl)-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione

1-(3,5-difluorophenyl)-2-[6-(1-hydroxyethyl)-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione (PubChem CID 91154998) has the molecular formula C24H18F2N2O3 and a molecular weight of 420.42 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-2-[6-(1-hydroxyethyl)-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-2-[6-(1-hydroxyethyl)-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione
PubChem CID91154998
Molecular FormulaC24H18F2N2O3
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC Name1-(3,5-difluorophenyl)-2-[6-(1-hydroxyethyl)-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione
SMILESCC(O)c1ccc2nc(C(C(=O)c3ccccc3)C(=O)c3cc(F)cc(F)c3)[nH]c2c1
InChIInChI=1S/C24H18F2N2O3/c1-13(29)15-7-8-19-20(11-15)28-24(27-19)21(22(30)14-5-3-2-4-6-14)23(31)16-9-17(25)12-18(26)10-16/h2-13,21,29H,1H3,(H,27,28)
InChIKeyRDPDGKBKNJKHRX-UHFFFAOYSA-N
XLogP4.74
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1H-1,3-benzodiazole-5-carboxylic acid
CID 1132609
2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxylic acid
CID 646135
3-(1H-Benzimidazol-2-yl)benzoic acid
CID 749289
2-(4-fluorophenyl)-1H-1,3-benzodiazole-6-carboxylic acid
CID 17010630
N-[6-(hydroxymethyl)-1-[4-(hydroxymethyl)cyclohexyl]benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 10114595
US11028054, Example 52
CID 135313448
US11028054, Example 25
CID 146525397
2-(1,3-Dihydro-benzoimidazol-2-ylidene)-1,3-diphenyl-propane-1,3-dione
CID 135406049
2-(hydroxymethyl)-1H-benzimidazole-5-carboxylic acid
CID 768518
4-(5,5,8,8-tetramethyl-6,7-dihydro-1H-benzo[f]benzimidazol-2-yl)benzoic acid
CID 10089114
1-[2-[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol
CID 24759039
2-Biphenyl-4-yl-1H-benzoimidazole-4-carboxylic acid
CID 46945388

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-2-[6-(1-hydroxyethyl)-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione?
The IUPAC name of 1-(3,5-difluorophenyl)-2-[6-(1-hydroxyethyl)-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione (CID 91154998) is 1-(3,5-difluorophenyl)-2-[6-(1-hydroxyethyl)-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione.
What is the SMILES notation for 1-(3,5-difluorophenyl)-2-[6-(1-hydroxyethyl)-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione?
The canonical SMILES for 1-(3,5-difluorophenyl)-2-[6-(1-hydroxyethyl)-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione is CC(O)c1ccc2nc(C(C(=O)c3ccccc3)C(=O)c3cc(F)cc(F)c3)[nH]c2c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-2-[6-(1-hydroxyethyl)-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione?
The InChIKey is RDPDGKBKNJKHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2O3/c1-13(29)15-7-8-19-20(11-15)28-24(27-19)21(22(30)14-5-3-2-4-6-14)23(31)16-9-17(25)12-18(26)10-16/h2-13,21,29H,1H3,(H,27,28).
What are the key properties of 1-(3,5-difluorophenyl)-2-[6-(1-hydroxyethyl)-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione?
1-(3,5-difluorophenyl)-2-[6-(1-hydroxyethyl)-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione has a molecular weight of 420.42 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-2-[6-(1-hydroxyethyl)-1H-benzimidazol-2-yl]-3-phenylpropane-1,3-dione is sourced from PubChem (CID 91154998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).