(E)-1-[3-(5-nitrobenzimidazol-1-yl)phenyl]-3-phenylprop-2-en-1-one

C22H15N3O3 — CID 171377685

IUPAC(E)-1-[3-(5-nitrobenzimidazol-1-yl)phenyl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1cccc(-n2cnc3cc([N+](=O)[O-])ccc32)c1
InChIInChI=1S/C22H15N3O3/c26-22(12-9-16-5-2-1-3-6-16)17-7-4-8-18(13-17)24-15-23-20-14-19(25(27)28)10-11-21(20)24/h1-15H/b12-9+
InChIKeyJENZMTZCLLJACX-FMIVXFBMSA-N
MW369.38 g/mol
LogP4.83
Rot. Bonds5

About (E)-1-[3-(5-nitrobenzimidazol-1-yl)phenyl]-3-phenylprop-2-en-1-one

(E)-1-[3-(5-nitrobenzimidazol-1-yl)phenyl]-3-phenylprop-2-en-1-one (PubChem CID 171377685) has the molecular formula C22H15N3O3 and a molecular weight of 369.38 g/mol. Its IUPAC name is (E)-1-[3-(5-nitrobenzimidazol-1-yl)phenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(5-nitrobenzimidazol-1-yl)phenyl]-3-phenylprop-2-en-1-one
PubChem CID171377685
Molecular FormulaC22H15N3O3
Molecular Weight369.38 g/mol
Exact Mass369.11
IUPAC Name(E)-1-[3-(5-nitrobenzimidazol-1-yl)phenyl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1cccc(-n2cnc3cc([N+](=O)[O-])ccc32)c1
InChIInChI=1S/C22H15N3O3/c26-22(12-9-16-5-2-1-3-6-16)17-7-4-8-18(13-17)24-15-23-20-14-19(25(27)28)10-11-21(20)24/h1-15H/b12-9+
InChIKeyJENZMTZCLLJACX-FMIVXFBMSA-N
XLogP4.83
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(E)-2-(3-nitrophenyl)ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 122399973
1-(9-methylcarbazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 3123837
(E)-3-(3-nitrophenyl)-1-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 8813971
3-(3-nitrophenyl)-1-phenylprop-2-en-1-one;dihydrobromide
CID 131882350
4-[2-[3-(benzimidazol-1-yl)phenyl]ethenyl]benzoic acid
CID 123739580
3-(4-methylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2795411
(E)-3-(2-hydroxy-4-nitrophenyl)-1-phenylprop-2-en-1-one
CID 169226730
4-(5-nitrobenzimidazol-1-yl)aniline
CID 827644
N-[4-(benzimidazol-1-yl)phenyl]-3-nitrobenzamide
CID 46642196
3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 3322189
(E)-1-(3-hydroxyphenyl)-3-phenylprop-2-en-1-one
CID 5356382
3-(3,5-difluorophenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2781616

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(5-nitrobenzimidazol-1-yl)phenyl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[3-(5-nitrobenzimidazol-1-yl)phenyl]-3-phenylprop-2-en-1-one (CID 171377685) is (E)-1-[3-(5-nitrobenzimidazol-1-yl)phenyl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(5-nitrobenzimidazol-1-yl)phenyl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(5-nitrobenzimidazol-1-yl)phenyl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)c1cccc(-n2cnc3cc([N+](=O)[O-])ccc32)c1.
What is the InChIKey of (E)-1-[3-(5-nitrobenzimidazol-1-yl)phenyl]-3-phenylprop-2-en-1-one?
The InChIKey is JENZMTZCLLJACX-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H15N3O3/c26-22(12-9-16-5-2-1-3-6-16)17-7-4-8-18(13-17)24-15-23-20-14-19(25(27)28)10-11-21(20)24/h1-15H/b12-9+.
What are the key properties of (E)-1-[3-(5-nitrobenzimidazol-1-yl)phenyl]-3-phenylprop-2-en-1-one?
(E)-1-[3-(5-nitrobenzimidazol-1-yl)phenyl]-3-phenylprop-2-en-1-one has a molecular weight of 369.38 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(5-nitrobenzimidazol-1-yl)phenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 171377685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).