ethyl 3-[chloro-(2-fluoro-4-methoxy-3-phenylphenyl)methyl]imidazo[1,2-a]pyridine-2-carboxylate

C24H20ClFN2O3 — CID 68797399

IUPACethyl 3-[chloro-(2-fluoro-4-methoxy-3-phenylphenyl)methyl]imidazo[1,2-a]pyridine-2-carboxylate
SMILESCCOC(=O)c1nc2ccccn2c1C(Cl)c1ccc(OC)c(-c2ccccc2)c1F
InChIInChI=1S/C24H20ClFN2O3/c1-3-31-24(29)22-23(28-14-8-7-11-18(28)27-22)20(25)16-12-13-17(30-2)19(21(16)26)15-9-5-4-6-10-15/h4-14,20H,3H2,1-2H3
InChIKeySGMOVZUUAPMWQZ-UHFFFAOYSA-N
MW438.89 g/mol
LogP5.65
Rot. Bonds6

About ethyl 3-[chloro-(2-fluoro-4-methoxy-3-phenylphenyl)methyl]imidazo[1,2-a]pyridine-2-carboxylate

ethyl 3-[chloro-(2-fluoro-4-methoxy-3-phenylphenyl)methyl]imidazo[1,2-a]pyridine-2-carboxylate (PubChem CID 68797399) has the molecular formula C24H20ClFN2O3 and a molecular weight of 438.89 g/mol. Its IUPAC name is ethyl 3-[chloro-(2-fluoro-4-methoxy-3-phenylphenyl)methyl]imidazo[1,2-a]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[chloro-(2-fluoro-4-methoxy-3-phenylphenyl)methyl]imidazo[1,2-a]pyridine-2-carboxylate
PubChem CID68797399
Molecular FormulaC24H20ClFN2O3
Molecular Weight438.89 g/mol
Exact Mass438.11
IUPAC Nameethyl 3-[chloro-(2-fluoro-4-methoxy-3-phenylphenyl)methyl]imidazo[1,2-a]pyridine-2-carboxylate
SMILESCCOC(=O)c1nc2ccccn2c1C(Cl)c1ccc(OC)c(-c2ccccc2)c1F
InChIInChI=1S/C24H20ClFN2O3/c1-3-31-24(29)22-23(28-14-8-7-11-18(28)27-22)20(25)16-12-13-17(30-2)19(21(16)26)15-9-5-4-6-10-15/h4-14,20H,3H2,1-2H3
InChIKeySGMOVZUUAPMWQZ-UHFFFAOYSA-N
XLogP5.65
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.89
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[chloro-(2-fluoro-4-methoxy-3-phenylphenyl)methyl]imidazo[1,2-a]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-[chloro-(2-fluoro-4-methoxy-3-phenylphenyl)methyl]imidazo[1,2-a]pyridine-2-carboxylate (CID 68797399) is ethyl 3-[chloro-(2-fluoro-4-methoxy-3-phenylphenyl)methyl]imidazo[1,2-a]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-[chloro-(2-fluoro-4-methoxy-3-phenylphenyl)methyl]imidazo[1,2-a]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-[chloro-(2-fluoro-4-methoxy-3-phenylphenyl)methyl]imidazo[1,2-a]pyridine-2-carboxylate is CCOC(=O)c1nc2ccccn2c1C(Cl)c1ccc(OC)c(-c2ccccc2)c1F.
What is the InChIKey of ethyl 3-[chloro-(2-fluoro-4-methoxy-3-phenylphenyl)methyl]imidazo[1,2-a]pyridine-2-carboxylate?
The InChIKey is SGMOVZUUAPMWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O3/c1-3-31-24(29)22-23(28-14-8-7-11-18(28)27-22)20(25)16-12-13-17(30-2)19(21(16)26)15-9-5-4-6-10-15/h4-14,20H,3H2,1-2H3.
What are the key properties of ethyl 3-[chloro-(2-fluoro-4-methoxy-3-phenylphenyl)methyl]imidazo[1,2-a]pyridine-2-carboxylate?
ethyl 3-[chloro-(2-fluoro-4-methoxy-3-phenylphenyl)methyl]imidazo[1,2-a]pyridine-2-carboxylate has a molecular weight of 438.89 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[chloro-(2-fluoro-4-methoxy-3-phenylphenyl)methyl]imidazo[1,2-a]pyridine-2-carboxylate is sourced from PubChem (CID 68797399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).