tert-butyl N-[2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]oxy]ethyl]carbamate;5-(2-chlorophenyl)-1,2-oxazol-3-one

C25H25Cl2N3O6 — CID 158671600

IUPACtert-butyl N-[2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]oxy]ethyl]carbamate;5-(2-chlorophenyl)-1,2-oxazol-3-one
SMILESCC(C)(C)OC(=O)NCCOc1cc(-c2ccccc2Cl)on1.O=c1cc(-c2ccccc2Cl)o[nH]1
InChIInChI=1S/C16H19ClN2O4.C9H6ClNO2/c1-16(2,3)22-15(20)18-8-9-21-14-10-13(23-19-14)11-6-4-5-7-12(11)17;10-7-4-2-1-3-6(7)8-5-9(12)11-13-8/h4-7,10H,8-9H2,1-3H3,(H,18,20);1-5H,(H,11,12)
InChIKeyIEAFDHAIASYEMN-UHFFFAOYSA-N
MW534.40 g/mol
LogP6.19
Rot. Bonds6

About tert-butyl N-[2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]oxy]ethyl]carbamate;5-(2-chlorophenyl)-1,2-oxazol-3-one

tert-butyl N-[2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]oxy]ethyl]carbamate;5-(2-chlorophenyl)-1,2-oxazol-3-one (PubChem CID 158671600) has the molecular formula C25H25Cl2N3O6 and a molecular weight of 534.40 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]oxy]ethyl]carbamate;5-(2-chlorophenyl)-1,2-oxazol-3-one.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]oxy]ethyl]carbamate;5-(2-chlorophenyl)-1,2-oxazol-3-one
PubChem CID158671600
Molecular FormulaC25H25Cl2N3O6
Molecular Weight534.40 g/mol
Exact Mass533.11
IUPAC Nametert-butyl N-[2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]oxy]ethyl]carbamate;5-(2-chlorophenyl)-1,2-oxazol-3-one
SMILESCC(C)(C)OC(=O)NCCOc1cc(-c2ccccc2Cl)on1.O=c1cc(-c2ccccc2Cl)o[nH]1
InChIInChI=1S/C16H19ClN2O4.C9H6ClNO2/c1-16(2,3)22-15(20)18-8-9-21-14-10-13(23-19-14)11-6-4-5-7-12(11)17;10-7-4-2-1-3-6(7)8-5-9(12)11-13-8/h4-7,10H,8-9H2,1-3H3,(H,18,20);1-5H,(H,11,12)
InChIKeyIEAFDHAIASYEMN-UHFFFAOYSA-N
XLogP6.19
TPSA119.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.40
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(5-phenyl-1,2-oxazol-3-yl)oxy]ethyl]carbamate
CID 15434960
tert-butyl N-[2-[2-(3-amino-1,2-oxazol-5-yl)phenoxy]ethyl]carbamate
CID 176654089
2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]oxy]ethanamine
CID 19596628
tert-butyl N-[2-[[4-(1-hydroxy-2-methylpropyl)-5-phenyl-1,2-oxazol-3-yl]oxy]ethyl]carbamate;tert-butyl N-[2-[(5-phenyl-1,2-oxazol-3-yl)oxy]ethyl]carbamate
CID 159607170
tert-butyl N-[2-(6-chloropyrimidin-4-yl)oxyethyl]carbamate
CID 175662867
tert-butyl N-[4-[2-(3-amino-1,2-oxazol-5-yl)phenoxy]butyl]carbamate
CID 176654073
tert-butyl N-[2-(2-chloro-6-methylphenoxy)ethyl]carbamate
CID 146282130
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenyl-1,2-oxazole-4-carboxylic acid
CID 19596598
5-bromo-1,2-benzoxazol-3-one;tert-butyl N-[2-[(5-bromo-1,2-benzoxazol-3-yl)oxy]ethyl]carbamate
CID 157334244
tert-butyl N-[4-(3-chloro-2-pyridinyl)but-3-enyl]carbamate
CID 170489906
tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
CID 108883686
tert-butyl N-[2-[(6-bromo-2-pyridinyl)oxy]ethyl]carbamate
CID 90434725

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]oxy]ethyl]carbamate;5-(2-chlorophenyl)-1,2-oxazol-3-one?
The IUPAC name of tert-butyl N-[2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]oxy]ethyl]carbamate;5-(2-chlorophenyl)-1,2-oxazol-3-one (CID 158671600) is tert-butyl N-[2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]oxy]ethyl]carbamate;5-(2-chlorophenyl)-1,2-oxazol-3-one.
What is the SMILES notation for tert-butyl N-[2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]oxy]ethyl]carbamate;5-(2-chlorophenyl)-1,2-oxazol-3-one?
The canonical SMILES for tert-butyl N-[2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]oxy]ethyl]carbamate;5-(2-chlorophenyl)-1,2-oxazol-3-one is CC(C)(C)OC(=O)NCCOc1cc(-c2ccccc2Cl)on1.O=c1cc(-c2ccccc2Cl)o[nH]1.
What is the InChIKey of tert-butyl N-[2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]oxy]ethyl]carbamate;5-(2-chlorophenyl)-1,2-oxazol-3-one?
The InChIKey is IEAFDHAIASYEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O4.C9H6ClNO2/c1-16(2,3)22-15(20)18-8-9-21-14-10-13(23-19-14)11-6-4-5-7-12(11)17;10-7-4-2-1-3-6(7)8-5-9(12)11-13-8/h4-7,10H,8-9H2,1-3H3,(H,18,20);1-5H,(H,11,12).
What are the key properties of tert-butyl N-[2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]oxy]ethyl]carbamate;5-(2-chlorophenyl)-1,2-oxazol-3-one?
tert-butyl N-[2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]oxy]ethyl]carbamate;5-(2-chlorophenyl)-1,2-oxazol-3-one has a molecular weight of 534.40 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-(2-chlorophenyl)-1,2-oxazol-3-yl]oxy]ethyl]carbamate;5-(2-chlorophenyl)-1,2-oxazol-3-one is sourced from PubChem (CID 158671600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).