(E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one

C25H20N6O3 — CID 135515211

IUPAC(E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one
SMILESCn1c(COc2ccc(/C=C/C(=O)c3cc(-c4nn[nH]n4)ccc3O)cc2)nc2ccccc21
InChIInChI=1S/C25H20N6O3/c1-31-21-5-3-2-4-20(21)26-24(31)15-34-18-10-6-16(7-11-18)8-12-22(32)19-14-17(9-13-23(19)33)25-27-29-30-28-25/h2-14,33H,15H2,1H3,(H,27,28,29,30)/b12-8+
InChIKeyHBBQEJISIMWYOF-XYOKQWHBSA-N
MW452.47 g/mol
LogP3.93
Rot. Bonds7

About (E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one

(E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one (PubChem CID 135515211) has the molecular formula C25H20N6O3 and a molecular weight of 452.47 g/mol. Its IUPAC name is (E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one
PubChem CID135515211
Molecular FormulaC25H20N6O3
Molecular Weight452.47 g/mol
Exact Mass452.16
IUPAC Name(E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one
SMILESCn1c(COc2ccc(/C=C/C(=O)c3cc(-c4nn[nH]n4)ccc3O)cc2)nc2ccccc21
InChIInChI=1S/C25H20N6O3/c1-31-21-5-3-2-4-20(21)26-24(31)15-34-18-10-6-16(7-11-18)8-12-22(32)19-14-17(9-13-23(19)33)25-27-29-30-28-25/h2-14,33H,15H2,1H3,(H,27,28,29,30)/b12-8+
InChIKeyHBBQEJISIMWYOF-XYOKQWHBSA-N
XLogP3.93
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one (CID 135515211) is (E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one is Cn1c(COc2ccc(/C=C/C(=O)c3cc(-c4nn[nH]n4)ccc3O)cc2)nc2ccccc21.
What is the InChIKey of (E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one?
The InChIKey is HBBQEJISIMWYOF-XYOKQWHBSA-N. The full InChI is InChI=1S/C25H20N6O3/c1-31-21-5-3-2-4-20(21)26-24(31)15-34-18-10-6-16(7-11-18)8-12-22(32)19-14-17(9-13-23(19)33)25-27-29-30-28-25/h2-14,33H,15H2,1H3,(H,27,28,29,30)/b12-8+.
What are the key properties of (E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one?
(E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one has a molecular weight of 452.47 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-hydroxy-5-(2H-tetrazol-5-yl)phenyl]-3-[4-[(1-methylbenzimidazol-2-yl)methoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 135515211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).