2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-tert-butyl-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide

C40H53N3O4 — CID 54130787

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-tert-butyl-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccccc1N1N=C(C(C)(C)C)C(Oc2ccc(C)cc2)C1=O
InChIInChI=1S/C40H53N3O4/c1-12-32(47-33-24-21-27(39(8,9)13-2)25-29(33)40(10,11)14-3)36(44)41-30-17-15-16-18-31(30)43-37(45)34(35(42-43)38(5,6)7)46-28-22-19-26(4)20-23-28/h15-25,32,34H,12-14H2,1-11H3,(H,41,44)
InChIKeyNUFDMLDQBQQODS-UHFFFAOYSA-N
MW639.88 g/mol
LogP9.36
Rot. Bonds12

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-tert-butyl-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-tert-butyl-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide (PubChem CID 54130787) has the molecular formula C40H53N3O4 and a molecular weight of 639.88 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-tert-butyl-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-tert-butyl-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide
PubChem CID54130787
Molecular FormulaC40H53N3O4
Molecular Weight639.88 g/mol
Exact Mass639.40
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-tert-butyl-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccccc1N1N=C(C(C)(C)C)C(Oc2ccc(C)cc2)C1=O
InChIInChI=1S/C40H53N3O4/c1-12-32(47-33-24-21-27(39(8,9)13-2)25-29(33)40(10,11)14-3)36(44)41-30-17-15-16-18-31(30)43-37(45)34(35(42-43)38(5,6)7)46-28-22-19-26(4)20-23-28/h15-25,32,34H,12-14H2,1-11H3,(H,41,44)
InChIKeyNUFDMLDQBQQODS-UHFFFAOYSA-N
XLogP9.36
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.88
LogP ≤ 59.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-(2-fluorophenyl)-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide
CID 54503568
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]disulfanyl]phenyl]butanamide
CID 11828951
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-methyl-7-(4-nitrophenoxy)-6-oxo-4,7-dihydro-2H-pyrazolo[4,3-c]pyridazin-5-yl]phenyl]butanamide
CID 90727551
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3-chloro-2-hydroxy-5-isothiocyanato-4-methylphenyl)butanamide
CID 21426824
(2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 92846699
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-fluorobutanoylamino)-3-hydroxyphenyl]butanamide
CID 101292228
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-hydroxy-4-(methanesulfonamido)phenyl]butanamide
CID 101307852
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(1H-1,2,4-triazol-5-yl)butanamide
CID 58676311
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-imidazol-1-yl-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]butanamide
CID 20555349
2-(1-benzyl-5-ethoxy-2,4-dioxopyrrolidin-3-yl)-N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-4,4-dimethyl-3-oxopentanamide
CID 22085941
N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)-4,4-dimethyl-3-oxopentanamide
CID 21447918
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-phenylpropanamide
CID 57085661

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-tert-butyl-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-tert-butyl-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide (CID 54130787) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-tert-butyl-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-tert-butyl-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-tert-butyl-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccccc1N1N=C(C(C)(C)C)C(Oc2ccc(C)cc2)C1=O.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-tert-butyl-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide?
The InChIKey is NUFDMLDQBQQODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N3O4/c1-12-32(47-33-24-21-27(39(8,9)13-2)25-29(33)40(10,11)14-3)36(44)41-30-17-15-16-18-31(30)43-37(45)34(35(42-43)38(5,6)7)46-28-22-19-26(4)20-23-28/h15-25,32,34H,12-14H2,1-11H3,(H,41,44).
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-tert-butyl-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-tert-butyl-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide has a molecular weight of 639.88 g/mol, XLogP of 9.36, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[3-tert-butyl-4-(4-methylphenoxy)-5-oxo-4H-pyrazol-1-yl]phenyl]butanamide is sourced from PubChem (CID 54130787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).