ethyl (E)-3-[4-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]phenyl]prop-2-enoate

C25H19Cl2N3O3 — CID 66965564

IUPACethyl (E)-3-[4-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)c2ccc3nc(-c4c(Cl)cccc4Cl)[nH]c3c2)cc1
InChIInChI=1S/C25H19Cl2N3O3/c1-2-33-22(31)13-8-15-6-10-17(11-7-15)28-25(32)16-9-12-20-21(14-16)30-24(29-20)23-18(26)4-3-5-19(23)27/h3-14H,2H2,1H3,(H,28,32)(H,29,30)/b13-8+
InChIKeyHWXIKDZCJMBUOQ-MDWZMJQESA-N
MW480.35 g/mol
LogP6.37
Rot. Bonds6

About ethyl (E)-3-[4-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]phenyl]prop-2-enoate (PubChem CID 66965564) has the molecular formula C25H19Cl2N3O3 and a molecular weight of 480.35 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]phenyl]prop-2-enoate
PubChem CID66965564
Molecular FormulaC25H19Cl2N3O3
Molecular Weight480.35 g/mol
Exact Mass479.08
IUPAC Nameethyl (E)-3-[4-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)c2ccc3nc(-c4c(Cl)cccc4Cl)[nH]c3c2)cc1
InChIInChI=1S/C25H19Cl2N3O3/c1-2-33-22(31)13-8-15-6-10-17(11-7-15)28-25(32)16-9-12-20-21(14-16)30-24(29-20)23-18(26)4-3-5-19(23)27/h3-14H,2H2,1H3,(H,28,32)(H,29,30)/b13-8+
InChIKeyHWXIKDZCJMBUOQ-MDWZMJQESA-N
XLogP6.37
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.35
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[4-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]phenyl]prop-2-enoate with MolForge

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Related Compounds

ethyl (E)-3-[4-[2-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]-2-oxoethyl]phenyl]prop-2-enoate
CID 58156253
2-(2,6-dichlorophenyl)-N-(4-methoxyphenyl)-3H-benzimidazole-5-carboxamide
CID 25066986
methyl 3-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]benzoate
CID 55759537
ethyl (E)-3-[4-[(3-acetamidobenzoyl)amino]phenyl]prop-2-enoate
CID 27902085
3-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]benzoic acid
CID 68935401
N-(4-cyclohexylphenyl)-2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carboxamide
CID 66965413
N-(4-tert-butylphenyl)-2-(2,6-dimethylphenyl)-3H-benzimidazole-5-carboxamide
CID 66965561
2-(2,6-dichlorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 87217495
ethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate
CID 27901978
N-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]butanamide
CID 25066170
2-(2,6-dichlorophenyl)-N-[3-(2H-tetrazol-5-yl)phenyl]-3H-benzimidazole-5-carboxamide
CID 25064923
1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]ethanone
CID 143659491

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]phenyl]prop-2-enoate (CID 66965564) is ethyl (E)-3-[4-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)c2ccc3nc(-c4c(Cl)cccc4Cl)[nH]c3c2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]phenyl]prop-2-enoate?
The InChIKey is HWXIKDZCJMBUOQ-MDWZMJQESA-N. The full InChI is InChI=1S/C25H19Cl2N3O3/c1-2-33-22(31)13-8-15-6-10-17(11-7-15)28-25(32)16-9-12-20-21(14-16)30-24(29-20)23-18(26)4-3-5-19(23)27/h3-14H,2H2,1H3,(H,28,32)(H,29,30)/b13-8+.
What are the key properties of ethyl (E)-3-[4-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]phenyl]prop-2-enoate has a molecular weight of 480.35 g/mol, XLogP of 6.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[2-(2,6-dichlorophenyl)-3H-benzimidazole-5-carbonyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 66965564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).