2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(4-chlorophenyl)butanoate

C16H18ClN3O4 — CID 55913349

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(4-chlorophenyl)butanoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)CCCc1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN3O4/c1-12-18-11-15(20(22)23)19(12)9-10-24-16(21)4-2-3-13-5-7-14(17)8-6-13/h5-8,11H,2-4,9-10H2,1H3
InChIKeyIMFFPBUXXYJPLH-UHFFFAOYSA-N
MW351.79 g/mol
LogP3.32
Rot. Bonds8

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(4-chlorophenyl)butanoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(4-chlorophenyl)butanoate (PubChem CID 55913349) has the molecular formula C16H18ClN3O4 and a molecular weight of 351.79 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(4-chlorophenyl)butanoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(4-chlorophenyl)butanoate
PubChem CID55913349
Molecular FormulaC16H18ClN3O4
Molecular Weight351.79 g/mol
Exact Mass351.10
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(4-chlorophenyl)butanoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)CCCc1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN3O4/c1-12-18-11-15(20(22)23)19(12)9-10-24-16(21)4-2-3-13-5-7-14(17)8-6-13/h5-8,11H,2-4,9-10H2,1H3
InChIKeyIMFFPBUXXYJPLH-UHFFFAOYSA-N
XLogP3.32
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate
CID 10752600
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 171853857
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3,5-dichlorobenzoate
CID 60592163
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(cyclopropanecarbonylamino)butanoate
CID 60542056
2-[bis[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]amino]acetate
CID 86306571
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[2-[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoyl]hydrazinyl]methylamino]-4-oxobutanoate
CID 87758433
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-fluoropropanoate
CID 141294628
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-bromopropanoate
CID 141294627
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 14889556
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-[4-(4-nitrophenyl)piperazin-1-yl]propanoate
CID 45112574
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-methylbutanoate
CID 60541994
(Z)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobut-2-enoic acid
CID 16645655

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(4-chlorophenyl)butanoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(4-chlorophenyl)butanoate (CID 55913349) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(4-chlorophenyl)butanoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(4-chlorophenyl)butanoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(4-chlorophenyl)butanoate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)CCCc1ccc(Cl)cc1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(4-chlorophenyl)butanoate?
The InChIKey is IMFFPBUXXYJPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O4/c1-12-18-11-15(20(22)23)19(12)9-10-24-16(21)4-2-3-13-5-7-14(17)8-6-13/h5-8,11H,2-4,9-10H2,1H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(4-chlorophenyl)butanoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(4-chlorophenyl)butanoate has a molecular weight of 351.79 g/mol, XLogP of 3.32, 8 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 4-(4-chlorophenyl)butanoate is sourced from PubChem (CID 55913349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).