1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylphenyl)prop-2-enoate

C22H21N3O4 — CID 53357207

IUPAC1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylphenyl)prop-2-enoate
SMILESCc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H21N3O4/c1-16(15-24-17(2)23-14-21(24)25(27)28)29-22(26)13-10-18-8-11-20(12-9-18)19-6-4-3-5-7-19/h3-14,16H,15H2,1-2H3/b13-10+
InChIKeyHTSCERKQDUXGIR-JLHYYAGUSA-N
MW391.43 g/mol
LogP4.41
Rot. Bonds7

About 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylphenyl)prop-2-enoate

1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylphenyl)prop-2-enoate (PubChem CID 53357207) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylphenyl)prop-2-enoate.

Molecular Properties

Compound Name1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylphenyl)prop-2-enoate
PubChem CID53357207
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylphenyl)prop-2-enoate
SMILESCc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H21N3O4/c1-16(15-24-17(2)23-14-21(24)25(27)28)29-22(26)13-10-18-8-11-20(12-9-18)19-6-4-3-5-7-19/h3-14,16H,15H2,1-2H3/b13-10+
InChIKeyHTSCERKQDUXGIR-JLHYYAGUSA-N
XLogP4.41
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.41
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'}

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Related Compounds

1-(2-(Diphenylmethoxy)ethyl)-2-methyl-5-nitroimidazole
CID 476882
2-Methyl-5-nitro-1-[2-[o-tolyl(phenyl)methoxy]ethyl]imidazole
CID 492012
1-{2-[alpha-(2-Fluorophenyl)phenylmethoxy]ethyl}-2-methyl-5-nitroimidazole
CID 492013
2-Methyl-1-[2-[m-tolyl(phenyl)methoxy]ethyl]-5-nitro-imidazole
CID 492015
1-[2-[(3-Fluorophenyl)-phenyl-methoxy]ethyl]-2-methyl-5-nitro-imidazole
CID 492016
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-phenylprop-2-enoate
CID 56663239
1-{2-[(4-Fluorophenyl)(phenyl)methoxy]ethyl}-2-methyl-5-nitro-1h-imidazole
CID 476886
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 56659767
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 56663300
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(3-bromophenyl)prop-2-enoate
CID 56666675
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate
CID 56666727
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 56666728

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylphenyl)prop-2-enoate?
The IUPAC name of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylphenyl)prop-2-enoate (CID 53357207) is 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylphenyl)prop-2-enoate.
What is the SMILES notation for 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylphenyl)prop-2-enoate?
The canonical SMILES for 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylphenyl)prop-2-enoate is Cc1ncc([N+](=O)[O-])n1CC(C)OC(=O)/C=C/c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylphenyl)prop-2-enoate?
The InChIKey is HTSCERKQDUXGIR-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-16(15-24-17(2)23-14-21(24)25(27)28)29-22(26)13-10-18-8-11-20(12-9-18)19-6-4-3-5-7-19/h3-14,16H,15H2,1-2H3/b13-10+.
What are the key properties of 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylphenyl)prop-2-enoate?
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylphenyl)prop-2-enoate has a molecular weight of 391.43 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl (E)-3-(4-phenylphenyl)prop-2-enoate is sourced from PubChem (CID 53357207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).