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

C17H14N2O2 — CID 5469980

IUPAC(E)-1-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C17H14N2O2/c1-21-13-9-6-12(7-10-13)8-11-16(20)17-18-14-4-2-3-5-15(14)19-17/h2-11H,1H3,(H,18,19)/b11-8+
InChIKeyQSCCDAGMEXKGHL-DHZHZOJOSA-N
MW278.31 g/mol
LogP3.47
Rot. Bonds4

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

(E)-1-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 5469980) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is (E)-1-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID5469980
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name(E)-1-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C17H14N2O2/c1-21-13-9-6-12(7-10-13)8-11-16(20)17-18-14-4-2-3-5-15(14)19-17/h2-11H,1H3,(H,18,19)/b11-8+
InChIKeyQSCCDAGMEXKGHL-DHZHZOJOSA-N
XLogP3.47
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one (CID 5469980) is (E)-1-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of (E)-1-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is QSCCDAGMEXKGHL-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-21-13-9-6-12(7-10-13)8-11-16(20)17-18-14-4-2-3-5-15(14)19-17/h2-11H,1H3,(H,18,19)/b11-8+.
What are the key properties of (E)-1-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 278.31 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1H-benzimidazol-2-yl)-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 5469980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).