2-[(2S)-3-(benzimidazol-1-yl)-2-hydroxypropoxy]anthracene-9,10-dione

C24H18N2O4 — CID 7182495

IUPAC2-[(2S)-3-(benzimidazol-1-yl)-2-hydroxypropoxy]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(OC[C@@H](O)Cn3cnc4ccccc43)ccc21
InChIInChI=1S/C24H18N2O4/c27-15(12-26-14-25-21-7-3-4-8-22(21)26)13-30-16-9-10-19-20(11-16)24(29)18-6-2-1-5-17(18)23(19)28/h1-11,14-15,27H,12-13H2/t15-/m0/s1
InChIKeyFYSHUOMEMCKYCI-HNNXBMFYSA-N
MW398.42 g/mol
LogP3.25
Rot. Bonds5

About 2-[(2S)-3-(benzimidazol-1-yl)-2-hydroxypropoxy]anthracene-9,10-dione

2-[(2S)-3-(benzimidazol-1-yl)-2-hydroxypropoxy]anthracene-9,10-dione (PubChem CID 7182495) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[(2S)-3-(benzimidazol-1-yl)-2-hydroxypropoxy]anthracene-9,10-dione.

Molecular Properties

Compound Name2-[(2S)-3-(benzimidazol-1-yl)-2-hydroxypropoxy]anthracene-9,10-dione
PubChem CID7182495
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC Name2-[(2S)-3-(benzimidazol-1-yl)-2-hydroxypropoxy]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(OC[C@@H](O)Cn3cnc4ccccc43)ccc21
InChIInChI=1S/C24H18N2O4/c27-15(12-26-14-25-21-7-3-4-8-22(21)26)13-30-16-9-10-19-20(11-16)24(29)18-6-2-1-5-17(18)23(19)28/h1-11,14-15,27H,12-13H2/t15-/m0/s1
InChIKeyFYSHUOMEMCKYCI-HNNXBMFYSA-N
XLogP3.25
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol
CID 583226
(2R)-1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol
CID 1120288
(2R)-1-(benzimidazol-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 800546
1-(4-aminophenoxy)-3-(benzimidazol-1-yl)propan-2-ol;dihydrochloride
CID 46736435
3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid
CID 3130415
methyl 3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]naphthalene-2-carboxylate
CID 23736459
1-(2-aminophenoxy)-3-(benzimidazol-1-yl)propan-2-ol
CID 62269353
(2R)-1-(benzimidazol-1-yl)-3-(2-methylphenoxy)propan-2-ol
CID 819220
(2S)-1-(benzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 879495
1-(benzimidazol-1-yl)butan-2-ol
CID 53276318
1-(benzimidazol-1-yl)-3-(2-methylquinolin-4-yl)oxypropan-2-ol
CID 10472007
1-(benzimidazol-1-yl)-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 16553417

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-(benzimidazol-1-yl)-2-hydroxypropoxy]anthracene-9,10-dione?
The IUPAC name of 2-[(2S)-3-(benzimidazol-1-yl)-2-hydroxypropoxy]anthracene-9,10-dione (CID 7182495) is 2-[(2S)-3-(benzimidazol-1-yl)-2-hydroxypropoxy]anthracene-9,10-dione.
What is the SMILES notation for 2-[(2S)-3-(benzimidazol-1-yl)-2-hydroxypropoxy]anthracene-9,10-dione?
The canonical SMILES for 2-[(2S)-3-(benzimidazol-1-yl)-2-hydroxypropoxy]anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2cc(OC[C@@H](O)Cn3cnc4ccccc43)ccc21.
What is the InChIKey of 2-[(2S)-3-(benzimidazol-1-yl)-2-hydroxypropoxy]anthracene-9,10-dione?
The InChIKey is FYSHUOMEMCKYCI-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H18N2O4/c27-15(12-26-14-25-21-7-3-4-8-22(21)26)13-30-16-9-10-19-20(11-16)24(29)18-6-2-1-5-17(18)23(19)28/h1-11,14-15,27H,12-13H2/t15-/m0/s1.
What are the key properties of 2-[(2S)-3-(benzimidazol-1-yl)-2-hydroxypropoxy]anthracene-9,10-dione?
2-[(2S)-3-(benzimidazol-1-yl)-2-hydroxypropoxy]anthracene-9,10-dione has a molecular weight of 398.42 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-(benzimidazol-1-yl)-2-hydroxypropoxy]anthracene-9,10-dione is sourced from PubChem (CID 7182495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).