2-(2-methyl-5-nitroimidazol-1-yl)ethyl (E)-2,3-diphenylprop-2-enoate

C21H19N3O4 — CID 44606732

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl (E)-2,3-diphenylprop-2-enoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)/C(=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19N3O4/c1-16-22-15-20(24(26)27)23(16)12-13-28-21(25)19(18-10-6-3-7-11-18)14-17-8-4-2-5-9-17/h2-11,14-15H,12-13H2,1H3/b19-14+
InChIKeyKBXKYKXFDNUGPK-XMHGGMMESA-N
MW377.40 g/mol
LogP3.88
Rot. Bonds7

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl (E)-2,3-diphenylprop-2-enoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl (E)-2,3-diphenylprop-2-enoate (PubChem CID 44606732) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl (E)-2,3-diphenylprop-2-enoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl (E)-2,3-diphenylprop-2-enoate
PubChem CID44606732
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl (E)-2,3-diphenylprop-2-enoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)/C(=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19N3O4/c1-16-22-15-20(24(26)27)23(16)12-13-28-21(25)19(18-10-6-3-7-11-18)14-17-8-4-2-5-9-17/h2-11,14-15H,12-13H2,1H3/b19-14+
InChIKeyKBXKYKXFDNUGPK-XMHGGMMESA-N
XLogP3.88
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-(2-methyl-5-nitroimidazol-1-yl)ethyl (E)-3-phenylprop-2-enoate
CID 10614224
benzene-1,3-diol;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
CID 139062930
3,5-dihydroxybenzoic acid;tris(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
CID 139062933
(Z)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobut-2-enoic acid
CID 16645655
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-formylbenzoate
CID 10542447
ethane;2-methyl-5-nitro-1-(2-phenoxyethyl)imidazole
CID 159069225
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chloroacetate
CID 13339446
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(chloromethyl)benzoate
CID 165350326
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-tert-butylbenzoate
CID 60592110
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate
CID 51194386
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-fluoropropanoate
CID 141294628
2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate
CID 10752600

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl (E)-2,3-diphenylprop-2-enoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl (E)-2,3-diphenylprop-2-enoate (CID 44606732) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl (E)-2,3-diphenylprop-2-enoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl (E)-2,3-diphenylprop-2-enoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl (E)-2,3-diphenylprop-2-enoate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)/C(=C/c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl (E)-2,3-diphenylprop-2-enoate?
The InChIKey is KBXKYKXFDNUGPK-XMHGGMMESA-N. The full InChI is InChI=1S/C21H19N3O4/c1-16-22-15-20(24(26)27)23(16)12-13-28-21(25)19(18-10-6-3-7-11-18)14-17-8-4-2-5-9-17/h2-11,14-15H,12-13H2,1H3/b19-14+.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl (E)-2,3-diphenylprop-2-enoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl (E)-2,3-diphenylprop-2-enoate has a molecular weight of 377.40 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl (E)-2,3-diphenylprop-2-enoate is sourced from PubChem (CID 44606732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).