(E)-1-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)prop-2-en-1-one

C16H11ClN2O — CID 5472116

IUPAC(E)-1-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H11ClN2O/c17-12-8-5-11(6-9-12)7-10-15(20)16-18-13-3-1-2-4-14(13)19-16/h1-10H,(H,18,19)/b10-7+
InChIKeyVLOYJJMQBUMMMP-JXMROGBWSA-N
MW282.73 g/mol
LogP4.11
Rot. Bonds3

About (E)-1-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)prop-2-en-1-one

(E)-1-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)prop-2-en-1-one (PubChem CID 5472116) has the molecular formula C16H11ClN2O and a molecular weight of 282.73 g/mol. Its IUPAC name is (E)-1-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)prop-2-en-1-one
PubChem CID5472116
Molecular FormulaC16H11ClN2O
Molecular Weight282.73 g/mol
Exact Mass282.06
IUPAC Name(E)-1-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H11ClN2O/c17-12-8-5-11(6-9-12)7-10-15(20)16-18-13-3-1-2-4-14(13)19-16/h1-10H,(H,18,19)/b10-7+
InChIKeyVLOYJJMQBUMMMP-JXMROGBWSA-N
XLogP4.11
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)prop-2-en-1-one (CID 5472116) is (E)-1-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-1-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)prop-2-en-1-one?
The InChIKey is VLOYJJMQBUMMMP-JXMROGBWSA-N. The full InChI is InChI=1S/C16H11ClN2O/c17-12-8-5-11(6-9-12)7-10-15(20)16-18-13-3-1-2-4-14(13)19-16/h1-10H,(H,18,19)/b10-7+.
What are the key properties of (E)-1-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)prop-2-en-1-one?
(E)-1-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)prop-2-en-1-one has a molecular weight of 282.73 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 5472116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).