methyl 2-[2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetate

C17H20ClN3O4 — CID 15159734

IUPACmethyl 2-[2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetate
SMILESCCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20ClN3O4/c1-3-4-5-15-19-17(18)14(10-16(22)25-2)20(15)11-12-6-8-13(9-7-12)21(23)24/h6-9H,3-5,10-11H2,1-2H3
InChIKeyKKXPZEMNWUOZKU-UHFFFAOYSA-N
MW365.82 g/mol
LogP3.55
Rot. Bonds8

About methyl 2-[2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetate

methyl 2-[2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetate (PubChem CID 15159734) has the molecular formula C17H20ClN3O4 and a molecular weight of 365.82 g/mol. Its IUPAC name is methyl 2-[2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetate
PubChem CID15159734
Molecular FormulaC17H20ClN3O4
Molecular Weight365.82 g/mol
Exact Mass365.11
IUPAC Namemethyl 2-[2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetate
SMILESCCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H20ClN3O4/c1-3-4-5-15-19-17(18)14(10-16(22)25-2)20(15)11-12-6-8-13(9-7-12)21(23)24/h6-9H,3-5,10-11H2,1-2H3
InChIKeyKKXPZEMNWUOZKU-UHFFFAOYSA-N
XLogP3.55
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 53.55
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetate (CID 15159734) is methyl 2-[2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetate is CCCCc1nc(Cl)c(CC(=O)OC)n1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-[2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetate?
The InChIKey is KKXPZEMNWUOZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O4/c1-3-4-5-15-19-17(18)14(10-16(22)25-2)20(15)11-12-6-8-13(9-7-12)21(23)24/h6-9H,3-5,10-11H2,1-2H3.
What are the key properties of methyl 2-[2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetate?
methyl 2-[2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetate has a molecular weight of 365.82 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-butyl-5-chloro-3-[(4-nitrophenyl)methyl]imidazol-4-yl]acetate is sourced from PubChem (CID 15159734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).