ethyl (E)-3-[4-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]phenyl]prop-2-enoate

C26H20Cl2N2O3 — CID 58156253

IUPACethyl (E)-3-[4-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(CC(=O)c2ccc3nc(-c4c(Cl)cccc4Cl)[nH]c3c2)cc1
InChIInChI=1S/C26H20Cl2N2O3/c1-2-33-24(32)13-10-16-6-8-17(9-7-16)14-23(31)18-11-12-21-22(15-18)30-26(29-21)25-19(27)4-3-5-20(25)28/h3-13,15H,2,14H2,1H3,(H,29,30)/b13-10+
InChIKeyWCKLWFHXRCZFEA-JLHYYAGUSA-N
MW479.36 g/mol
LogP6.54
Rot. Bonds7

About ethyl (E)-3-[4-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]phenyl]prop-2-enoate

ethyl (E)-3-[4-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]phenyl]prop-2-enoate (PubChem CID 58156253) has the molecular formula C26H20Cl2N2O3 and a molecular weight of 479.36 g/mol. Its IUPAC name is ethyl (E)-3-[4-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]phenyl]prop-2-enoate
PubChem CID58156253
Molecular FormulaC26H20Cl2N2O3
Molecular Weight479.36 g/mol
Exact Mass478.09
IUPAC Nameethyl (E)-3-[4-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(CC(=O)c2ccc3nc(-c4c(Cl)cccc4Cl)[nH]c3c2)cc1
InChIInChI=1S/C26H20Cl2N2O3/c1-2-33-24(32)13-10-16-6-8-17(9-7-16)14-23(31)18-11-12-21-22(15-18)30-26(29-21)25-19(27)4-3-5-20(25)28/h3-13,15H,2,14H2,1H3,(H,29,30)/b13-10+
InChIKeyWCKLWFHXRCZFEA-JLHYYAGUSA-N
XLogP6.54
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.36
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]phenyl]prop-2-enoate
CID 66965564
1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-(3,4-dimethylphenyl)ethanone
CID 58156251
1-[2-(2-chloro-6-methylphenyl)-3H-benzimidazol-5-yl]-2-(3,4-dimethylphenyl)ethanone
CID 58156387
2-(4-butylphenyl)-1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]ethanone;carbon dioxide
CID 161155663
2-(3-chlorophenyl)-1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]ethanone
CID 58156336
1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-quinolin-6-ylethanone
CID 58156343
7-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]-4-methylchromen-2-one
CID 58156249
1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]ethanone
CID 143659491
2-(2,6-dichlorophenyl)-6-prop-1-en-2-yl-1H-benzimidazole
CID 143659620
2-(2,6-dichlorophenyl)-N-methyl-N-(3-methylphenyl)-3H-benzimidazole-5-carboxamide
CID 143659642
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carboxylic acid;4-methyl-1,3-thiazol-2-amine
CID 172685279

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]phenyl]prop-2-enoate (CID 58156253) is ethyl (E)-3-[4-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(CC(=O)c2ccc3nc(-c4c(Cl)cccc4Cl)[nH]c3c2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]phenyl]prop-2-enoate?
The InChIKey is WCKLWFHXRCZFEA-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H20Cl2N2O3/c1-2-33-24(32)13-10-16-6-8-17(9-7-16)14-23(31)18-11-12-21-22(15-18)30-26(29-21)25-19(27)4-3-5-20(25)28/h3-13,15H,2,14H2,1H3,(H,29,30)/b13-10+.
What are the key properties of ethyl (E)-3-[4-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]phenyl]prop-2-enoate has a molecular weight of 479.36 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 58156253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).