tert-butyl 4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoate

C28H25Cl2N3O4 — CID 69370978

IUPACtert-butyl 4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C(=O)CCNc2ccnc(-c3cc(-c4c(Cl)cccc4Cl)no3)c2)cc1
InChIInChI=1S/C28H25Cl2N3O4/c1-28(2,3)36-27(35)18-9-7-17(8-10-18)24(34)12-14-31-19-11-13-32-22(15-19)25-16-23(33-37-25)26-20(29)5-4-6-21(26)30/h4-11,13,15-16H,12,14H2,1-3H3,(H,31,32)
InChIKeyRTDRJHSISUKXRP-UHFFFAOYSA-N
MW538.43 g/mol
LogP7.35
Rot. Bonds8

About tert-butyl 4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoate

tert-butyl 4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoate (PubChem CID 69370978) has the molecular formula C28H25Cl2N3O4 and a molecular weight of 538.43 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoate
PubChem CID69370978
Molecular FormulaC28H25Cl2N3O4
Molecular Weight538.43 g/mol
Exact Mass537.12
IUPAC Nametert-butyl 4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(C(=O)CCNc2ccnc(-c3cc(-c4c(Cl)cccc4Cl)no3)c2)cc1
InChIInChI=1S/C28H25Cl2N3O4/c1-28(2,3)36-27(35)18-9-7-17(8-10-18)24(34)12-14-31-19-11-13-32-22(15-19)25-16-23(33-37-25)26-20(29)5-4-6-21(26)30/h4-11,13,15-16H,12,14H2,1-3H3,(H,31,32)
InChIKeyRTDRJHSISUKXRP-UHFFFAOYSA-N
XLogP7.35
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.43
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoate?
The IUPAC name of tert-butyl 4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoate (CID 69370978) is tert-butyl 4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoate.
What is the SMILES notation for tert-butyl 4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoate?
The canonical SMILES for tert-butyl 4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoate is CC(C)(C)OC(=O)c1ccc(C(=O)CCNc2ccnc(-c3cc(-c4c(Cl)cccc4Cl)no3)c2)cc1.
What is the InChIKey of tert-butyl 4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoate?
The InChIKey is RTDRJHSISUKXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2N3O4/c1-28(2,3)36-27(35)18-9-7-17(8-10-18)24(34)12-14-31-19-11-13-32-22(15-19)25-16-23(33-37-25)26-20(29)5-4-6-21(26)30/h4-11,13,15-16H,12,14H2,1-3H3,(H,31,32).
What are the key properties of tert-butyl 4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoate?
tert-butyl 4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoate has a molecular weight of 538.43 g/mol, XLogP of 7.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]propanoyl]benzoate is sourced from PubChem (CID 69370978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).