ethyl 4-[5-[5-[4-(3,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate

C30H27F3N4O3 — CID 71053717

IUPACethyl 4-[5-[5-[4-(3,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate
SMILESCCOC(=O)CCCn1cc2cc(-c3noc(-c4ccc(-c5ccc(C)c(C)c5)c(C(F)(F)F)c4)n3)ccc2n1
InChIInChI=1S/C30H27F3N4O3/c1-4-39-27(38)6-5-13-37-17-23-15-21(10-12-26(23)35-37)28-34-29(40-36-28)22-9-11-24(25(16-22)30(31,32)33)20-8-7-18(2)19(3)14-20/h7-12,14-17H,4-6,13H2,1-3H3
InChIKeyVQUFTQFXJPDZKH-UHFFFAOYSA-N
MW548.57 g/mol
LogP7.40
Rot. Bonds8

About ethyl 4-[5-[5-[4-(3,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate

ethyl 4-[5-[5-[4-(3,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate (PubChem CID 71053717) has the molecular formula C30H27F3N4O3 and a molecular weight of 548.57 g/mol. Its IUPAC name is ethyl 4-[5-[5-[4-(3,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[5-[5-[4-(3,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate
PubChem CID71053717
Molecular FormulaC30H27F3N4O3
Molecular Weight548.57 g/mol
Exact Mass548.20
IUPAC Nameethyl 4-[5-[5-[4-(3,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate
SMILESCCOC(=O)CCCn1cc2cc(-c3noc(-c4ccc(-c5ccc(C)c(C)c5)c(C(F)(F)F)c4)n3)ccc2n1
InChIInChI=1S/C30H27F3N4O3/c1-4-39-27(38)6-5-13-37-17-23-15-21(10-12-26(23)35-37)28-34-29(40-36-28)22-9-11-24(25(16-22)30(31,32)33)20-8-7-18(2)19(3)14-20/h7-12,14-17H,4-6,13H2,1-3H3
InChIKeyVQUFTQFXJPDZKH-UHFFFAOYSA-N
XLogP7.40
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.57
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[5-[4-(3,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate?
The IUPAC name of ethyl 4-[5-[5-[4-(3,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate (CID 71053717) is ethyl 4-[5-[5-[4-(3,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate.
What is the SMILES notation for ethyl 4-[5-[5-[4-(3,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate?
The canonical SMILES for ethyl 4-[5-[5-[4-(3,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate is CCOC(=O)CCCn1cc2cc(-c3noc(-c4ccc(-c5ccc(C)c(C)c5)c(C(F)(F)F)c4)n3)ccc2n1.
What is the InChIKey of ethyl 4-[5-[5-[4-(3,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate?
The InChIKey is VQUFTQFXJPDZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O3/c1-4-39-27(38)6-5-13-37-17-23-15-21(10-12-26(23)35-37)28-34-29(40-36-28)22-9-11-24(25(16-22)30(31,32)33)20-8-7-18(2)19(3)14-20/h7-12,14-17H,4-6,13H2,1-3H3.
What are the key properties of ethyl 4-[5-[5-[4-(3,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate?
ethyl 4-[5-[5-[4-(3,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate has a molecular weight of 548.57 g/mol, XLogP of 7.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[5-[4-(3,4-dimethylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-2-yl]butanoate is sourced from PubChem (CID 71053717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).