3,4,5-trimethoxy-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-(3,4,5-trimethoxyphenyl)aniline

C32H31N3O7 — CID 122432871

IUPAC3,4,5-trimethoxy-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-(3,4,5-trimethoxyphenyl)aniline
SMILESCOc1cc(N(c2cc(OC)c(OC)c(OC)c2)c2ccccc2-c2nnc(-c3ccccc3)o2)cc(OC)c1OC
InChIInChI=1S/C32H31N3O7/c1-36-25-16-21(17-26(37-2)29(25)40-5)35(22-18-27(38-3)30(41-6)28(19-22)39-4)24-15-11-10-14-23(24)32-34-33-31(42-32)20-12-8-7-9-13-20/h7-19H,1-6H3
InChIKeyUQLKSCIZGMSESI-UHFFFAOYSA-N
MW569.61 g/mol
LogP6.93
Rot. Bonds11

About 3,4,5-trimethoxy-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-(3,4,5-trimethoxyphenyl)aniline

3,4,5-trimethoxy-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-(3,4,5-trimethoxyphenyl)aniline (PubChem CID 122432871) has the molecular formula C32H31N3O7 and a molecular weight of 569.61 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-(3,4,5-trimethoxyphenyl)aniline.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-(3,4,5-trimethoxyphenyl)aniline
PubChem CID122432871
Molecular FormulaC32H31N3O7
Molecular Weight569.61 g/mol
Exact Mass569.22
IUPAC Name3,4,5-trimethoxy-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-(3,4,5-trimethoxyphenyl)aniline
SMILESCOc1cc(N(c2cc(OC)c(OC)c(OC)c2)c2ccccc2-c2nnc(-c3ccccc3)o2)cc(OC)c1OC
InChIInChI=1S/C32H31N3O7/c1-36-25-16-21(17-26(37-2)29(25)40-5)35(22-18-27(38-3)30(41-6)28(19-22)39-4)24-15-11-10-14-23(24)32-34-33-31(42-32)20-12-8-7-9-13-20/h7-19H,1-6H3
InChIKeyUQLKSCIZGMSESI-UHFFFAOYSA-N
XLogP6.93
TPSA97.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.61
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-(3,4,5-trimethoxyphenyl)aniline?
The IUPAC name of 3,4,5-trimethoxy-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-(3,4,5-trimethoxyphenyl)aniline (CID 122432871) is 3,4,5-trimethoxy-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-(3,4,5-trimethoxyphenyl)aniline.
What is the SMILES notation for 3,4,5-trimethoxy-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-(3,4,5-trimethoxyphenyl)aniline?
The canonical SMILES for 3,4,5-trimethoxy-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-(3,4,5-trimethoxyphenyl)aniline is COc1cc(N(c2cc(OC)c(OC)c(OC)c2)c2ccccc2-c2nnc(-c3ccccc3)o2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-(3,4,5-trimethoxyphenyl)aniline?
The InChIKey is UQLKSCIZGMSESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O7/c1-36-25-16-21(17-26(37-2)29(25)40-5)35(22-18-27(38-3)30(41-6)28(19-22)39-4)24-15-11-10-14-23(24)32-34-33-31(42-32)20-12-8-7-9-13-20/h7-19H,1-6H3.
What are the key properties of 3,4,5-trimethoxy-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-(3,4,5-trimethoxyphenyl)aniline?
3,4,5-trimethoxy-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-(3,4,5-trimethoxyphenyl)aniline has a molecular weight of 569.61 g/mol, XLogP of 6.93, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]-N-(3,4,5-trimethoxyphenyl)aniline is sourced from PubChem (CID 122432871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).