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

C16H10Cl2N2O — CID 10591544

IUPAC(E)-1-(1H-benzimidazol-2-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H10Cl2N2O/c17-11-7-5-10(9-12(11)18)6-8-15(21)16-19-13-3-1-2-4-14(13)20-16/h1-9H,(H,19,20)/b8-6+
InChIKeyNREROJRPSLDHEE-SOFGYWHQSA-N
MW317.18 g/mol
LogP4.77
Rot. Bonds3

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

(E)-1-(1H-benzimidazol-2-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one (PubChem CID 10591544) has the molecular formula C16H10Cl2N2O and a molecular weight of 317.18 g/mol. Its IUPAC name is (E)-1-(1H-benzimidazol-2-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1H-benzimidazol-2-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
PubChem CID10591544
Molecular FormulaC16H10Cl2N2O
Molecular Weight317.18 g/mol
Exact Mass316.02
IUPAC Name(E)-1-(1H-benzimidazol-2-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H10Cl2N2O/c17-11-7-5-10(9-12(11)18)6-8-15(21)16-19-13-3-1-2-4-14(13)20-16/h1-9H,(H,19,20)/b8-6+
InChIKeyNREROJRPSLDHEE-SOFGYWHQSA-N
XLogP4.77
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 54.77
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-(3,4-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1H-benzimidazol-2-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one (CID 10591544) is (E)-1-(1H-benzimidazol-2-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1H-benzimidazol-2-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1H-benzimidazol-2-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)c(Cl)c1)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-1-(1H-benzimidazol-2-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one?
The InChIKey is NREROJRPSLDHEE-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H10Cl2N2O/c17-11-7-5-10(9-12(11)18)6-8-15(21)16-19-13-3-1-2-4-14(13)20-16/h1-9H,(H,19,20)/b8-6+.
What are the key properties of (E)-1-(1H-benzimidazol-2-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one?
(E)-1-(1H-benzimidazol-2-yl)-3-(3,4-dichlorophenyl)prop-2-en-1-one has a molecular weight of 317.18 g/mol, XLogP of 4.77, 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-(3,4-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 10591544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).