tert-butyl 2-[3-[2-[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetate

C36H36N2O4 — CID 71192943

IUPACtert-butyl 2-[3-[2-[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetate
SMILESCCc1c(-c2ccccc2)c(-c2ccc(OC)cc2)nn1-c1ccccc1-c1cccc(OCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C36H36N2O4/c1-6-31-34(25-13-8-7-9-14-25)35(26-19-21-28(40-5)22-20-26)37-38(31)32-18-11-10-17-30(32)27-15-12-16-29(23-27)41-24-33(39)42-36(2,3)4/h7-23H,6,24H2,1-5H3
InChIKeyNFBXXDGXCIBYJR-UHFFFAOYSA-N
MW560.69 g/mol
LogP8.16
Rot. Bonds9

About tert-butyl 2-[3-[2-[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetate

tert-butyl 2-[3-[2-[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetate (PubChem CID 71192943) has the molecular formula C36H36N2O4 and a molecular weight of 560.69 g/mol. Its IUPAC name is tert-butyl 2-[3-[2-[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[2-[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetate
PubChem CID71192943
Molecular FormulaC36H36N2O4
Molecular Weight560.69 g/mol
Exact Mass560.27
IUPAC Nametert-butyl 2-[3-[2-[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetate
SMILESCCc1c(-c2ccccc2)c(-c2ccc(OC)cc2)nn1-c1ccccc1-c1cccc(OCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C36H36N2O4/c1-6-31-34(25-13-8-7-9-14-25)35(26-19-21-28(40-5)22-20-26)37-38(31)32-18-11-10-17-30(32)27-15-12-16-29(23-27)41-24-33(39)42-36(2,3)4/h7-23H,6,24H2,1-5H3
InChIKeyNFBXXDGXCIBYJR-UHFFFAOYSA-N
XLogP8.16
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[2-[5-ethyl-3-(4-fluorophenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetic acid
CID 56925599
ethyl 2-[3-[2-(5-ethyl-3,4-diphenylpyrazol-1-yl)phenyl]phenoxy]acetate
CID 56925509
tert-butyl 2-[3-(3,4-dimethoxyphenyl)phenoxy]acetate
CID 67720502
tert-butyl 2-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenoxy]acetate
CID 167478711
(3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 22901762
methyl 2-[3-[2-(3,4,5-triphenylpyrazol-1-yl)ethyl]phenoxy]acetate
CID 10435598
[3-[2-[2-(4-methoxyphenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017332
tert-butyl 2-[4-(9,10-diphenylanthracen-1-yl)-2,6-dimethylphenoxy]acetate
CID 150001889
tert-butyl 2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]phenoxy]acetate
CID 169132696
2-[3-[2-(5-oxo-3,4-diphenyl-1,2,4-triazol-1-yl)phenyl]phenoxy]acetic acid
CID 12020854
3-(chloromethyl)-1-[2-(4-methoxyphenyl)phenyl]-5-phenylpyrazole
CID 174958210
3-(3-methoxyphenyl)-2-(4-methoxyphenyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine
CID 11488572

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[2-[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[2-[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetate (CID 71192943) is tert-butyl 2-[3-[2-[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[2-[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[2-[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetate is CCc1c(-c2ccccc2)c(-c2ccc(OC)cc2)nn1-c1ccccc1-c1cccc(OCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[3-[2-[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetate?
The InChIKey is NFBXXDGXCIBYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O4/c1-6-31-34(25-13-8-7-9-14-25)35(26-19-21-28(40-5)22-20-26)37-38(31)32-18-11-10-17-30(32)27-15-12-16-29(23-27)41-24-33(39)42-36(2,3)4/h7-23H,6,24H2,1-5H3.
What are the key properties of tert-butyl 2-[3-[2-[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetate?
tert-butyl 2-[3-[2-[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetate has a molecular weight of 560.69 g/mol, XLogP of 8.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[2-[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetate is sourced from PubChem (CID 71192943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).