1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione

C17H14N2O2 — CID 90354958

IUPAC1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2nc[nH]c2c1)c1ccccc1
InChIInChI=1S/C17H14N2O2/c20-16(12-4-2-1-3-5-12)8-9-17(21)13-6-7-14-15(10-13)19-11-18-14/h1-7,10-11H,8-9H2,(H,18,19)
InChIKeyHVVVZAUDTZGFGB-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.41
Rot. Bonds5

About 1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione

1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione (PubChem CID 90354958) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione
PubChem CID90354958
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione
SMILESO=C(CCC(=O)c1ccc2nc[nH]c2c1)c1ccccc1
InChIInChI=1S/C17H14N2O2/c20-16(12-4-2-1-3-5-12)8-9-17(21)13-6-7-14-15(10-13)19-11-18-14/h1-7,10-11H,8-9H2,(H,18,19)
InChIKeyHVVVZAUDTZGFGB-UHFFFAOYSA-N
XLogP3.41
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3H-benzimidazol-5-yl)-3-chloropropan-1-one
CID 82052582
1-(3H-benzimidazol-5-yl)-3-sulfanylpropan-1-one
CID 116830801
bis(3H-benzimidazol-5-yl)methanone
CID 71332789
4-(3H-benzimidazol-5-yl)-4-oxobutanenitrile
CID 116862119
1-(3H-benzimidazol-5-yl)-4-pyridazin-3-ylbutane-1,4-dione
CID 90363779
4-(3H-benzimidazol-5-yl)-2-methyl-4-oxobutanoic acid
CID 116918445
N-[3H-benzimidazol-5-yl(phenyl)methyl]-4-(4-chlorophenyl)-4-oxobutanamide
CID 78839236
1-(3H-benzimidazol-5-yl)-2-piperidin-1-ylethanone
CID 82052590
1-(3H-benzimidazol-5-yl)-2-(dipropylamino)ethanone
CID 82052598
2-(3H-benzimidazole-5-carbonyl)butanoic acid
CID 116922875
7-(3H-benzimidazole-5-carbonylamino)heptanoic acid
CID 24701477
6-(3H-benzimidazole-5-carbonylamino)hexanoic acid
CID 24693312

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione (CID 90354958) is 1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione is O=C(CCC(=O)c1ccc2nc[nH]c2c1)c1ccccc1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione?
The InChIKey is HVVVZAUDTZGFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c20-16(12-4-2-1-3-5-12)8-9-17(21)13-6-7-14-15(10-13)19-11-18-14/h1-7,10-11H,8-9H2,(H,18,19).
What are the key properties of 1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione?
1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione has a molecular weight of 278.31 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-4-phenylbutane-1,4-dione is sourced from PubChem (CID 90354958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).