1,7-bis(6-hydroxy-1H-benzimidazol-2-yl)heptane-1,4,7-trione

C21H18N4O5 — CID 19907647

IUPAC1,7-bis(6-hydroxy-1H-benzimidazol-2-yl)heptane-1,4,7-trione
SMILESO=C(CCC(=O)c1nc2ccc(O)cc2[nH]1)CCC(=O)c1nc2ccc(O)cc2[nH]1
InChIInChI=1S/C21H18N4O5/c26-11(3-7-18(29)20-22-14-5-1-12(27)9-16(14)24-20)4-8-19(30)21-23-15-6-2-13(28)10-17(15)25-21/h1-2,5-6,9-10,27-28H,3-4,7-8H2,(H,22,24)(H,23,25)
InChIKeyQLNCVLUSHFEYKG-UHFFFAOYSA-N
MW406.40 g/mol
LogP3.05
Rot. Bonds8

About 1,7-bis(6-hydroxy-1H-benzimidazol-2-yl)heptane-1,4,7-trione

1,7-bis(6-hydroxy-1H-benzimidazol-2-yl)heptane-1,4,7-trione (PubChem CID 19907647) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is 1,7-bis(6-hydroxy-1H-benzimidazol-2-yl)heptane-1,4,7-trione.

Molecular Properties

Compound Name1,7-bis(6-hydroxy-1H-benzimidazol-2-yl)heptane-1,4,7-trione
PubChem CID19907647
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name1,7-bis(6-hydroxy-1H-benzimidazol-2-yl)heptane-1,4,7-trione
SMILESO=C(CCC(=O)c1nc2ccc(O)cc2[nH]1)CCC(=O)c1nc2ccc(O)cc2[nH]1
InChIInChI=1S/C21H18N4O5/c26-11(3-7-18(29)20-22-14-5-1-12(27)9-16(14)24-20)4-8-19(30)21-23-15-6-2-13(28)10-17(15)25-21/h1-2,5-6,9-10,27-28H,3-4,7-8H2,(H,22,24)(H,23,25)
InChIKeyQLNCVLUSHFEYKG-UHFFFAOYSA-N
XLogP3.05
TPSA149.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(6-hydroxy-1H-benzimidazol-2-yl)-phenylmethanone
CID 13162244
5-(6-hydroxy-1H-benzimidazol-2-yl)pentanoic acid
CID 81431385
1-(6-methyl-1H-benzimidazol-2-yl)propan-1-one;propane
CID 168980349
1,1,1-trifluoro-3-(6-hydroxy-1H-benzimidazol-2-yl)propan-2-one
CID 81431906
2-pentan-2-yl-3H-benzimidazol-5-ol
CID 81431667
1-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]cyclopentane-1-carboxylic acid
CID 81432741
2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(3-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 152751441
3-(6-hydroxy-1H-benzimidazol-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 141321020
2-(piperazin-1-ylmethyl)-3H-benzimidazol-5-ol
CID 81431285
methyl 6-(bromomethyl)-1H-benzimidazole-2-carboxylate
CID 131563579
2-[(4-fluorophenyl)methyl]-3H-benzimidazol-5-ol
CID 81431671
4-(6-hydroxy-1H-benzimidazol-2-yl)benzonitrile
CID 81431797

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(6-hydroxy-1H-benzimidazol-2-yl)heptane-1,4,7-trione?
The IUPAC name of 1,7-bis(6-hydroxy-1H-benzimidazol-2-yl)heptane-1,4,7-trione (CID 19907647) is 1,7-bis(6-hydroxy-1H-benzimidazol-2-yl)heptane-1,4,7-trione.
What is the SMILES notation for 1,7-bis(6-hydroxy-1H-benzimidazol-2-yl)heptane-1,4,7-trione?
The canonical SMILES for 1,7-bis(6-hydroxy-1H-benzimidazol-2-yl)heptane-1,4,7-trione is O=C(CCC(=O)c1nc2ccc(O)cc2[nH]1)CCC(=O)c1nc2ccc(O)cc2[nH]1.
What is the InChIKey of 1,7-bis(6-hydroxy-1H-benzimidazol-2-yl)heptane-1,4,7-trione?
The InChIKey is QLNCVLUSHFEYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5/c26-11(3-7-18(29)20-22-14-5-1-12(27)9-16(14)24-20)4-8-19(30)21-23-15-6-2-13(28)10-17(15)25-21/h1-2,5-6,9-10,27-28H,3-4,7-8H2,(H,22,24)(H,23,25).
What are the key properties of 1,7-bis(6-hydroxy-1H-benzimidazol-2-yl)heptane-1,4,7-trione?
1,7-bis(6-hydroxy-1H-benzimidazol-2-yl)heptane-1,4,7-trione has a molecular weight of 406.40 g/mol, XLogP of 3.05, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(6-hydroxy-1H-benzimidazol-2-yl)heptane-1,4,7-trione is sourced from PubChem (CID 19907647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).