2-[4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide

C40H41N5O5 — CID 19580233

IUPAC2-[4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
SMILESCOc1cc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCC(=O)NCCc1ccccc1
InChIInChI=1S/C40H41N5O5/c1-27-36(39(47)44(42(27)3)31-17-11-7-12-18-31)38(37-28(2)43(4)45(40(37)48)32-19-13-8-14-20-32)30-21-22-33(34(25-30)49-5)50-26-35(46)41-24-23-29-15-9-6-10-16-29/h6-22,25,38H,23-24,26H2,1-5H3,(H,41,46)
InChIKeyZDAUZDOBDLHHBG-UHFFFAOYSA-N
MW671.80 g/mol
LogP5.21
Rot. Bonds12

About 2-[4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide

2-[4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide (PubChem CID 19580233) has the molecular formula C40H41N5O5 and a molecular weight of 671.80 g/mol. Its IUPAC name is 2-[4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
PubChem CID19580233
Molecular FormulaC40H41N5O5
Molecular Weight671.80 g/mol
Exact Mass671.31
IUPAC Name2-[4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
SMILESCOc1cc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCC(=O)NCCc1ccccc1
InChIInChI=1S/C40H41N5O5/c1-27-36(39(47)44(42(27)3)31-17-11-7-12-18-31)38(37-28(2)43(4)45(40(37)48)32-19-13-8-14-20-32)30-21-22-33(34(25-30)49-5)50-26-35(46)41-24-23-29-15-9-6-10-16-29/h6-22,25,38H,23-24,26H2,1-5H3,(H,41,46)
InChIKeyZDAUZDOBDLHHBG-UHFFFAOYSA-N
XLogP5.21
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.80
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[(R)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(4-hydroxy-2-oxochromen-3-yl)methyl]-2-methoxyphenoxy]acetic acid
CID 93472621
2-[4-(hydroxymethyl)-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 19621775
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 748754
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 16545149
2-[2-methoxy-4-(4-oxo-3H-quinazolin-2-yl)phenoxy]-N-(2-phenylethyl)acetamide
CID 168552478
3-[4-[[2-(3-carboxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
CID 50888303
2-(2-methoxyphenoxy)-N-[2-(3-methylphenyl)ethyl]acetamide
CID 110288618
4-[2-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]ethyl]benzoic acid
CID 45347313
2-(2-bromo-4-propan-2-ylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1312635
butyl-[[3-methoxy-4-[2-oxo-2-(2-phenylethylamino)ethoxy]phenyl]methyl]azanium
CID 7372063
2-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]-N-(2-methoxyethyl)acetamide
CID 78931398
2-[4-(1-hydroxyethyl)-2-methoxyphenoxy]-N-(2-methoxyethyl)acetamide
CID 60728745

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide (CID 19580233) is 2-[4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide is COc1cc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCC(=O)NCCc1ccccc1.
What is the InChIKey of 2-[4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide?
The InChIKey is ZDAUZDOBDLHHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N5O5/c1-27-36(39(47)44(42(27)3)31-17-11-7-12-18-31)38(37-28(2)43(4)45(40(37)48)32-19-13-8-14-20-32)30-21-22-33(34(25-30)49-5)50-26-35(46)41-24-23-29-15-9-6-10-16-29/h6-22,25,38H,23-24,26H2,1-5H3,(H,41,46).
What are the key properties of 2-[4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide?
2-[4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide has a molecular weight of 671.80 g/mol, XLogP of 5.21, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 19580233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).