[(1S,2S)-1,2-bis(1H-benzimidazol-2-yl)-2-benzoyloxyethyl] benzoate

C30H22N4O4 — CID 126341294

IUPAC[(1S,2S)-1,2-bis(1H-benzimidazol-2-yl)-2-benzoyloxyethyl] benzoate
SMILESO=C(O[C@@H](c1nc2ccccc2[nH]1)[C@@H](OC(=O)c1ccccc1)c1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C30H22N4O4/c35-29(19-11-3-1-4-12-19)37-25(27-31-21-15-7-8-16-22(21)32-27)26(38-30(36)20-13-5-2-6-14-20)28-33-23-17-9-10-18-24(23)34-28/h1-18,25-26H,(H,31,32)(H,33,34)/t25-,26-/m1/s1
InChIKeyNXIJGNUVEVXXKZ-CLJLJLNGSA-N
MW502.53 g/mol
LogP5.94
Rot. Bonds7

About [(1S,2S)-1,2-bis(1H-benzimidazol-2-yl)-2-benzoyloxyethyl] benzoate

[(1S,2S)-1,2-bis(1H-benzimidazol-2-yl)-2-benzoyloxyethyl] benzoate (PubChem CID 126341294) has the molecular formula C30H22N4O4 and a molecular weight of 502.53 g/mol. Its IUPAC name is [(1S,2S)-1,2-bis(1H-benzimidazol-2-yl)-2-benzoyloxyethyl] benzoate.

Molecular Properties

Compound Name[(1S,2S)-1,2-bis(1H-benzimidazol-2-yl)-2-benzoyloxyethyl] benzoate
PubChem CID126341294
Molecular FormulaC30H22N4O4
Molecular Weight502.53 g/mol
Exact Mass502.16
IUPAC Name[(1S,2S)-1,2-bis(1H-benzimidazol-2-yl)-2-benzoyloxyethyl] benzoate
SMILESO=C(O[C@@H](c1nc2ccccc2[nH]1)[C@@H](OC(=O)c1ccccc1)c1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C30H22N4O4/c35-29(19-11-3-1-4-12-19)37-25(27-31-21-15-7-8-16-22(21)32-27)26(38-30(36)20-13-5-2-6-14-20)28-33-23-17-9-10-18-24(23)34-28/h1-18,25-26H,(H,31,32)(H,33,34)/t25-,26-/m1/s1
InChIKeyNXIJGNUVEVXXKZ-CLJLJLNGSA-N
XLogP5.94
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1H-benzimidazol-2-yl)ethyl 4-nitrobenzoate
CID 3612510
1-(1H-benzimidazol-2-yl)ethyl 3,4-dichlorobenzoate
CID 154833747
3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
CID 2828965
(2R,3S)-3-(1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
CID 785137
bis(1H-benzimidazol-2-yl)methanol
CID 3747179
2-(1H-benzimidazol-2-yl)-3-oxo-3-sulfanylpropanoic acid
CID 57069961
(2S)-2-(1H-benzimidazol-2-yl)-2-phenylacetamide
CID 69341417
4-[1-(1H-benzimidazol-2-yl)ethoxy]benzoic acid
CID 69478417
(Z)-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-phenylbut-2-enamide
CID 60530217
propan-2-yl N-[1-(1H-benzimidazol-2-yl)ethyl]carbamate
CID 62668799
2-(1H-benzimidazol-2-yl)-2-methoxyacetamide
CID 118108500
(1S)-1-(1H-benzimidazol-2-yl)ethanol
CID 139074850

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1,2-bis(1H-benzimidazol-2-yl)-2-benzoyloxyethyl] benzoate?
The IUPAC name of [(1S,2S)-1,2-bis(1H-benzimidazol-2-yl)-2-benzoyloxyethyl] benzoate (CID 126341294) is [(1S,2S)-1,2-bis(1H-benzimidazol-2-yl)-2-benzoyloxyethyl] benzoate.
What is the SMILES notation for [(1S,2S)-1,2-bis(1H-benzimidazol-2-yl)-2-benzoyloxyethyl] benzoate?
The canonical SMILES for [(1S,2S)-1,2-bis(1H-benzimidazol-2-yl)-2-benzoyloxyethyl] benzoate is O=C(O[C@@H](c1nc2ccccc2[nH]1)[C@@H](OC(=O)c1ccccc1)c1nc2ccccc2[nH]1)c1ccccc1.
What is the InChIKey of [(1S,2S)-1,2-bis(1H-benzimidazol-2-yl)-2-benzoyloxyethyl] benzoate?
The InChIKey is NXIJGNUVEVXXKZ-CLJLJLNGSA-N. The full InChI is InChI=1S/C30H22N4O4/c35-29(19-11-3-1-4-12-19)37-25(27-31-21-15-7-8-16-22(21)32-27)26(38-30(36)20-13-5-2-6-14-20)28-33-23-17-9-10-18-24(23)34-28/h1-18,25-26H,(H,31,32)(H,33,34)/t25-,26-/m1/s1.
What are the key properties of [(1S,2S)-1,2-bis(1H-benzimidazol-2-yl)-2-benzoyloxyethyl] benzoate?
[(1S,2S)-1,2-bis(1H-benzimidazol-2-yl)-2-benzoyloxyethyl] benzoate has a molecular weight of 502.53 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1,2-bis(1H-benzimidazol-2-yl)-2-benzoyloxyethyl] benzoate is sourced from PubChem (CID 126341294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).