ethyl (E)-3-(2-amino-4,5-dichloroanilino)-2-(5,6-dichloro-1H-benzimidazol-2-yl)prop-2-enoate

C18H14Cl4N4O2 — CID 146166362

IUPACethyl (E)-3-(2-amino-4,5-dichloroanilino)-2-(5,6-dichloro-1H-benzimidazol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C/Nc1cc(Cl)c(Cl)cc1N)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C18H14Cl4N4O2/c1-2-28-18(27)8(7-24-14-4-10(20)9(19)3-13(14)23)17-25-15-5-11(21)12(22)6-16(15)26-17/h3-7,24H,2,23H2,1H3,(H,25,26)/b8-7+
InChIKeyVCWHEUSPOSYIIV-BQYQJAHWSA-N
MW460.15 g/mol
LogP5.77
Rot. Bonds5

About ethyl (E)-3-(2-amino-4,5-dichloroanilino)-2-(5,6-dichloro-1H-benzimidazol-2-yl)prop-2-enoate

ethyl (E)-3-(2-amino-4,5-dichloroanilino)-2-(5,6-dichloro-1H-benzimidazol-2-yl)prop-2-enoate (PubChem CID 146166362) has the molecular formula C18H14Cl4N4O2 and a molecular weight of 460.15 g/mol. Its IUPAC name is ethyl (E)-3-(2-amino-4,5-dichloroanilino)-2-(5,6-dichloro-1H-benzimidazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-amino-4,5-dichloroanilino)-2-(5,6-dichloro-1H-benzimidazol-2-yl)prop-2-enoate
PubChem CID146166362
Molecular FormulaC18H14Cl4N4O2
Molecular Weight460.15 g/mol
Exact Mass457.99
IUPAC Nameethyl (E)-3-(2-amino-4,5-dichloroanilino)-2-(5,6-dichloro-1H-benzimidazol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(=C/Nc1cc(Cl)c(Cl)cc1N)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C18H14Cl4N4O2/c1-2-28-18(27)8(7-24-14-4-10(20)9(19)3-13(14)23)17-25-15-5-11(21)12(22)6-16(15)26-17/h3-7,24H,2,23H2,1H3,(H,25,26)/b8-7+
InChIKeyVCWHEUSPOSYIIV-BQYQJAHWSA-N
XLogP5.77
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.15
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-amino-4,5-dichloroanilino)-2-(5,6-dichloro-1H-benzimidazol-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-amino-4,5-dichloroanilino)-2-(5,6-dichloro-1H-benzimidazol-2-yl)prop-2-enoate (CID 146166362) is ethyl (E)-3-(2-amino-4,5-dichloroanilino)-2-(5,6-dichloro-1H-benzimidazol-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-amino-4,5-dichloroanilino)-2-(5,6-dichloro-1H-benzimidazol-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-amino-4,5-dichloroanilino)-2-(5,6-dichloro-1H-benzimidazol-2-yl)prop-2-enoate is CCOC(=O)/C(=C/Nc1cc(Cl)c(Cl)cc1N)c1nc2cc(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of ethyl (E)-3-(2-amino-4,5-dichloroanilino)-2-(5,6-dichloro-1H-benzimidazol-2-yl)prop-2-enoate?
The InChIKey is VCWHEUSPOSYIIV-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H14Cl4N4O2/c1-2-28-18(27)8(7-24-14-4-10(20)9(19)3-13(14)23)17-25-15-5-11(21)12(22)6-16(15)26-17/h3-7,24H,2,23H2,1H3,(H,25,26)/b8-7+.
What are the key properties of ethyl (E)-3-(2-amino-4,5-dichloroanilino)-2-(5,6-dichloro-1H-benzimidazol-2-yl)prop-2-enoate?
ethyl (E)-3-(2-amino-4,5-dichloroanilino)-2-(5,6-dichloro-1H-benzimidazol-2-yl)prop-2-enoate has a molecular weight of 460.15 g/mol, XLogP of 5.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-amino-4,5-dichloroanilino)-2-(5,6-dichloro-1H-benzimidazol-2-yl)prop-2-enoate is sourced from PubChem (CID 146166362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).