2-methoxyethyl N-[4-cyano-2-(2,3,5-trichlorophenyl)-1,3-oxazol-5-yl]carbamate

C14H10Cl3N3O4 — CID 167469608

IUPAC2-methoxyethyl N-[4-cyano-2-(2,3,5-trichlorophenyl)-1,3-oxazol-5-yl]carbamate
SMILESCOCCOC(=O)Nc1oc(-c2cc(Cl)cc(Cl)c2Cl)nc1C#N
InChIInChI=1S/C14H10Cl3N3O4/c1-22-2-3-23-14(21)20-13-10(6-18)19-12(24-13)8-4-7(15)5-9(16)11(8)17/h4-5H,2-3H2,1H3,(H,20,21)
InChIKeyCWECHHBUFXCGQA-UHFFFAOYSA-N
MW390.61 g/mol
LogP4.37
Rot. Bonds5

About 2-methoxyethyl N-[4-cyano-2-(2,3,5-trichlorophenyl)-1,3-oxazol-5-yl]carbamate

2-methoxyethyl N-[4-cyano-2-(2,3,5-trichlorophenyl)-1,3-oxazol-5-yl]carbamate (PubChem CID 167469608) has the molecular formula C14H10Cl3N3O4 and a molecular weight of 390.61 g/mol. Its IUPAC name is 2-methoxyethyl N-[4-cyano-2-(2,3,5-trichlorophenyl)-1,3-oxazol-5-yl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[4-cyano-2-(2,3,5-trichlorophenyl)-1,3-oxazol-5-yl]carbamate
PubChem CID167469608
Molecular FormulaC14H10Cl3N3O4
Molecular Weight390.61 g/mol
Exact Mass388.97
IUPAC Name2-methoxyethyl N-[4-cyano-2-(2,3,5-trichlorophenyl)-1,3-oxazol-5-yl]carbamate
SMILESCOCCOC(=O)Nc1oc(-c2cc(Cl)cc(Cl)c2Cl)nc1C#N
InChIInChI=1S/C14H10Cl3N3O4/c1-22-2-3-23-14(21)20-13-10(6-18)19-12(24-13)8-4-7(15)5-9(16)11(8)17/h4-5H,2-3H2,1H3,(H,20,21)
InChIKeyCWECHHBUFXCGQA-UHFFFAOYSA-N
XLogP4.37
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.61
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[4-cyano-2-(2,3,5-trichlorophenyl)-1,3-oxazol-5-yl]carbamate?
The IUPAC name of 2-methoxyethyl N-[4-cyano-2-(2,3,5-trichlorophenyl)-1,3-oxazol-5-yl]carbamate (CID 167469608) is 2-methoxyethyl N-[4-cyano-2-(2,3,5-trichlorophenyl)-1,3-oxazol-5-yl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[4-cyano-2-(2,3,5-trichlorophenyl)-1,3-oxazol-5-yl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[4-cyano-2-(2,3,5-trichlorophenyl)-1,3-oxazol-5-yl]carbamate is COCCOC(=O)Nc1oc(-c2cc(Cl)cc(Cl)c2Cl)nc1C#N.
What is the InChIKey of 2-methoxyethyl N-[4-cyano-2-(2,3,5-trichlorophenyl)-1,3-oxazol-5-yl]carbamate?
The InChIKey is CWECHHBUFXCGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3N3O4/c1-22-2-3-23-14(21)20-13-10(6-18)19-12(24-13)8-4-7(15)5-9(16)11(8)17/h4-5H,2-3H2,1H3,(H,20,21).
What are the key properties of 2-methoxyethyl N-[4-cyano-2-(2,3,5-trichlorophenyl)-1,3-oxazol-5-yl]carbamate?
2-methoxyethyl N-[4-cyano-2-(2,3,5-trichlorophenyl)-1,3-oxazol-5-yl]carbamate has a molecular weight of 390.61 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[4-cyano-2-(2,3,5-trichlorophenyl)-1,3-oxazol-5-yl]carbamate is sourced from PubChem (CID 167469608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).