butyl 2-[2-(4-chlorophenyl)-6-nitroimidazo[1,2-a]pyridin-3-yl]acetate

C19H18ClN3O4 — CID 10786466

IUPACbutyl 2-[2-(4-chlorophenyl)-6-nitroimidazo[1,2-a]pyridin-3-yl]acetate
SMILESCCCCOC(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc([N+](=O)[O-])cn12
InChIInChI=1S/C19H18ClN3O4/c1-2-3-10-27-18(24)11-16-19(13-4-6-14(20)7-5-13)21-17-9-8-15(23(25)26)12-22(16)17/h4-9,12H,2-3,10-11H2,1H3
InChIKeyZFBHHYXNZPTIJA-UHFFFAOYSA-N
MW387.82 g/mol
LogP4.45
Rot. Bonds7

About butyl 2-[2-(4-chlorophenyl)-6-nitroimidazo[1,2-a]pyridin-3-yl]acetate

butyl 2-[2-(4-chlorophenyl)-6-nitroimidazo[1,2-a]pyridin-3-yl]acetate (PubChem CID 10786466) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is butyl 2-[2-(4-chlorophenyl)-6-nitroimidazo[1,2-a]pyridin-3-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[2-(4-chlorophenyl)-6-nitroimidazo[1,2-a]pyridin-3-yl]acetate
PubChem CID10786466
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Namebutyl 2-[2-(4-chlorophenyl)-6-nitroimidazo[1,2-a]pyridin-3-yl]acetate
SMILESCCCCOC(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc([N+](=O)[O-])cn12
InChIInChI=1S/C19H18ClN3O4/c1-2-3-10-27-18(24)11-16-19(13-4-6-14(20)7-5-13)21-17-9-8-15(23(25)26)12-22(16)17/h4-9,12H,2-3,10-11H2,1H3
InChIKeyZFBHHYXNZPTIJA-UHFFFAOYSA-N
XLogP4.45
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 butyl 2-[2-(4-chlorophenyl)-6-nitroimidazo[1,2-a]pyridin-3-yl]acetate?
The IUPAC name of butyl 2-[2-(4-chlorophenyl)-6-nitroimidazo[1,2-a]pyridin-3-yl]acetate (CID 10786466) is butyl 2-[2-(4-chlorophenyl)-6-nitroimidazo[1,2-a]pyridin-3-yl]acetate.
What is the SMILES notation for butyl 2-[2-(4-chlorophenyl)-6-nitroimidazo[1,2-a]pyridin-3-yl]acetate?
The canonical SMILES for butyl 2-[2-(4-chlorophenyl)-6-nitroimidazo[1,2-a]pyridin-3-yl]acetate is CCCCOC(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc([N+](=O)[O-])cn12.
What is the InChIKey of butyl 2-[2-(4-chlorophenyl)-6-nitroimidazo[1,2-a]pyridin-3-yl]acetate?
The InChIKey is ZFBHHYXNZPTIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c1-2-3-10-27-18(24)11-16-19(13-4-6-14(20)7-5-13)21-17-9-8-15(23(25)26)12-22(16)17/h4-9,12H,2-3,10-11H2,1H3.
What are the key properties of butyl 2-[2-(4-chlorophenyl)-6-nitroimidazo[1,2-a]pyridin-3-yl]acetate?
butyl 2-[2-(4-chlorophenyl)-6-nitroimidazo[1,2-a]pyridin-3-yl]acetate has a molecular weight of 387.82 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-(4-chlorophenyl)-6-nitroimidazo[1,2-a]pyridin-3-yl]acetate is sourced from PubChem (CID 10786466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).