2-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid

C25H22Cl4N4O6 — CID 69053428

IUPAC2-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
SMILESO=C(NCCN(C(=O)C(Cl)Cl)c1cccc(-c2cc(-c3c(Cl)cccc3Cl)no2)c1)C1CC(O)CN1C(=O)O
InChIInChI=1S/C25H22Cl4N4O6/c26-16-5-2-6-17(27)21(16)18-11-20(39-31-18)13-3-1-4-14(9-13)32(24(36)22(28)29)8-7-30-23(35)19-10-15(34)12-33(19)25(37)38/h1-6,9,11,15,19,22,34H,7-8,10,12H2,(H,30,35)(H,37,38)
InChIKeyNFBDZUSOTKZTPF-UHFFFAOYSA-N
MW616.29 g/mol
LogP4.68
Rot. Bonds8

About 2-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid

2-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid (PubChem CID 69053428) has the molecular formula C25H22Cl4N4O6 and a molecular weight of 616.29 g/mol. Its IUPAC name is 2-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
PubChem CID69053428
Molecular FormulaC25H22Cl4N4O6
Molecular Weight616.29 g/mol
Exact Mass614.03
IUPAC Name2-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
SMILESO=C(NCCN(C(=O)C(Cl)Cl)c1cccc(-c2cc(-c3c(Cl)cccc3Cl)no2)c1)C1CC(O)CN1C(=O)O
InChIInChI=1S/C25H22Cl4N4O6/c26-16-5-2-6-17(27)21(16)18-11-20(39-31-18)13-3-1-4-14(9-13)32(24(36)22(28)29)8-7-30-23(35)19-10-15(34)12-33(19)25(37)38/h1-6,9,11,15,19,22,34H,7-8,10,12H2,(H,30,35)(H,37,38)
InChIKeyNFBDZUSOTKZTPF-UHFFFAOYSA-N
XLogP4.68
TPSA136.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.29
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid (CID 69053428) is 2-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid is O=C(NCCN(C(=O)C(Cl)Cl)c1cccc(-c2cc(-c3c(Cl)cccc3Cl)no2)c1)C1CC(O)CN1C(=O)O.
What is the InChIKey of 2-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid?
The InChIKey is NFBDZUSOTKZTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl4N4O6/c26-16-5-2-6-17(27)21(16)18-11-20(39-31-18)13-3-1-4-14(9-13)32(24(36)22(28)29)8-7-30-23(35)19-10-15(34)12-33(19)25(37)38/h1-6,9,11,15,19,22,34H,7-8,10,12H2,(H,30,35)(H,37,38).
What are the key properties of 2-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid?
2-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid has a molecular weight of 616.29 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[N-(2,2-dichloroacetyl)-3-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]anilino]ethylcarbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 69053428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).