ethyl 2-[5-[3-[(2,2-dichloroacetyl)amino]phenyl]-1,2-oxazol-3-yl]pyridine-3-carboxylate

C19H15Cl2N3O4 — CID 10432235

IUPACethyl 2-[5-[3-[(2,2-dichloroacetyl)amino]phenyl]-1,2-oxazol-3-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1-c1cc(-c2cccc(NC(=O)C(Cl)Cl)c2)on1
InChIInChI=1S/C19H15Cl2N3O4/c1-2-27-19(26)13-7-4-8-22-16(13)14-10-15(28-24-14)11-5-3-6-12(9-11)23-18(25)17(20)21/h3-10,17H,2H2,1H3,(H,23,25)
InChIKeyGGSQHNUHOFONJA-UHFFFAOYSA-N
MW420.25 g/mol
LogP4.32
Rot. Bonds6

About ethyl 2-[5-[3-[(2,2-dichloroacetyl)amino]phenyl]-1,2-oxazol-3-yl]pyridine-3-carboxylate

ethyl 2-[5-[3-[(2,2-dichloroacetyl)amino]phenyl]-1,2-oxazol-3-yl]pyridine-3-carboxylate (PubChem CID 10432235) has the molecular formula C19H15Cl2N3O4 and a molecular weight of 420.25 g/mol. Its IUPAC name is ethyl 2-[5-[3-[(2,2-dichloroacetyl)amino]phenyl]-1,2-oxazol-3-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-[3-[(2,2-dichloroacetyl)amino]phenyl]-1,2-oxazol-3-yl]pyridine-3-carboxylate
PubChem CID10432235
Molecular FormulaC19H15Cl2N3O4
Molecular Weight420.25 g/mol
Exact Mass419.04
IUPAC Nameethyl 2-[5-[3-[(2,2-dichloroacetyl)amino]phenyl]-1,2-oxazol-3-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1-c1cc(-c2cccc(NC(=O)C(Cl)Cl)c2)on1
InChIInChI=1S/C19H15Cl2N3O4/c1-2-27-19(26)13-7-4-8-22-16(13)14-10-15(28-24-14)11-5-3-6-12(9-11)23-18(25)17(20)21/h3-10,17H,2H2,1H3,(H,23,25)
InChIKeyGGSQHNUHOFONJA-UHFFFAOYSA-N
XLogP4.32
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloro-N-[3-[3-(3-methyl-2-pyridinyl)-1,2-oxazol-5-yl]phenyl]acetamide
CID 10361254
ethyl 2-phenylpyridine-3-carboxylate
CID 10846916
ethyl 2-(3-ethoxycarbonylphenyl)pyridine-3-carboxylate
CID 134833739
2,2-dichloro-N-[3-[5-(2,6-dichlorophenyl)-1,2-oxazol-3-yl]phenyl]acetamide
CID 3007230
2,2-dichloro-N-[3-[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]phenyl]acetamide
CID 3007241
2,2-dichloro-N-[3-[3-[2-(morpholin-4-ylmethyl)phenyl]-1,2-oxazol-5-yl]phenyl]acetamide
CID 10138515
ethyl 3-[(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)amino]benzoate
CID 53051791
ethyl 2-[3-(1H-pyrazol-5-yl)phenyl]pyridine-3-carboxylate
CID 31018317
ethyl 2-(1,3-thiazol-4-yl)pyridine-3-carboxylate
CID 146331533
2,2-dichloro-N-[5-[3-(2-fluoro-6-methoxyphenyl)-1,2-oxazol-5-yl]-3-pyridinyl]acetamide
CID 10023630
ethyl 2-chloroselanylpyridine-3-carboxylate
CID 145320288
ethyl 2-(2-iodo-1,3-thiazol-4-yl)pyridine-3-carboxylate
CID 146331532

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[3-[(2,2-dichloroacetyl)amino]phenyl]-1,2-oxazol-3-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[5-[3-[(2,2-dichloroacetyl)amino]phenyl]-1,2-oxazol-3-yl]pyridine-3-carboxylate (CID 10432235) is ethyl 2-[5-[3-[(2,2-dichloroacetyl)amino]phenyl]-1,2-oxazol-3-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[5-[3-[(2,2-dichloroacetyl)amino]phenyl]-1,2-oxazol-3-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[5-[3-[(2,2-dichloroacetyl)amino]phenyl]-1,2-oxazol-3-yl]pyridine-3-carboxylate is CCOC(=O)c1cccnc1-c1cc(-c2cccc(NC(=O)C(Cl)Cl)c2)on1.
What is the InChIKey of ethyl 2-[5-[3-[(2,2-dichloroacetyl)amino]phenyl]-1,2-oxazol-3-yl]pyridine-3-carboxylate?
The InChIKey is GGSQHNUHOFONJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3O4/c1-2-27-19(26)13-7-4-8-22-16(13)14-10-15(28-24-14)11-5-3-6-12(9-11)23-18(25)17(20)21/h3-10,17H,2H2,1H3,(H,23,25).
What are the key properties of ethyl 2-[5-[3-[(2,2-dichloroacetyl)amino]phenyl]-1,2-oxazol-3-yl]pyridine-3-carboxylate?
ethyl 2-[5-[3-[(2,2-dichloroacetyl)amino]phenyl]-1,2-oxazol-3-yl]pyridine-3-carboxylate has a molecular weight of 420.25 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[3-[(2,2-dichloroacetyl)amino]phenyl]-1,2-oxazol-3-yl]pyridine-3-carboxylate is sourced from PubChem (CID 10432235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).