2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[5-(4-chlorophenyl)-4-(3,4-dichlorophenoxy)-3-oxo-1H-pyrazol-2-yl]phenyl]acetamide

C39H40Cl3N3O4 — CID 91326607

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[5-(4-chlorophenyl)-4-(3,4-dichlorophenoxy)-3-oxo-1H-pyrazol-2-yl]phenyl]acetamide
SMILESCCC(C)(C)c1ccc(OCC(=O)Nc2ccc(-n3[nH]c(-c4ccc(Cl)cc4)c(Oc4ccc(Cl)c(Cl)c4)c3=O)cc2)c(C(C)(C)CC)c1
InChIInChI=1S/C39H40Cl3N3O4/c1-7-38(3,4)25-11-20-33(30(21-25)39(5,6)8-2)48-23-34(46)43-27-14-16-28(17-15-27)45-37(47)36(49-29-18-19-31(41)32(42)22-29)35(44-45)24-9-12-26(40)13-10-24/h9-22,44H,7-8,23H2,1-6H3,(H,43,46)
InChIKeyLBHLYNVKDSPTKN-UHFFFAOYSA-N
MW721.13 g/mol
LogP10.98
Rot. Bonds12

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[5-(4-chlorophenyl)-4-(3,4-dichlorophenoxy)-3-oxo-1H-pyrazol-2-yl]phenyl]acetamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[5-(4-chlorophenyl)-4-(3,4-dichlorophenoxy)-3-oxo-1H-pyrazol-2-yl]phenyl]acetamide (PubChem CID 91326607) has the molecular formula C39H40Cl3N3O4 and a molecular weight of 721.13 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[5-(4-chlorophenyl)-4-(3,4-dichlorophenoxy)-3-oxo-1H-pyrazol-2-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[5-(4-chlorophenyl)-4-(3,4-dichlorophenoxy)-3-oxo-1H-pyrazol-2-yl]phenyl]acetamide
PubChem CID91326607
Molecular FormulaC39H40Cl3N3O4
Molecular Weight721.13 g/mol
Exact Mass719.21
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[5-(4-chlorophenyl)-4-(3,4-dichlorophenoxy)-3-oxo-1H-pyrazol-2-yl]phenyl]acetamide
SMILESCCC(C)(C)c1ccc(OCC(=O)Nc2ccc(-n3[nH]c(-c4ccc(Cl)cc4)c(Oc4ccc(Cl)c(Cl)c4)c3=O)cc2)c(C(C)(C)CC)c1
InChIInChI=1S/C39H40Cl3N3O4/c1-7-38(3,4)25-11-20-33(30(21-25)39(5,6)8-2)48-23-34(46)43-27-14-16-28(17-15-27)45-37(47)36(49-29-18-19-31(41)32(42)22-29)35(44-45)24-9-12-26(40)13-10-24/h9-22,44H,7-8,23H2,1-6H3,(H,43,46)
InChIKeyLBHLYNVKDSPTKN-UHFFFAOYSA-N
XLogP10.98
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.13
LogP ≤ 510.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[4-(3-chlorophenoxy)-3-(4-chlorophenyl)-5-oxo-4H-pyrazol-1-yl]phenyl]acetamide
CID 20680136
1-[4-[[2-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-5-(4-chlorophenyl)-3-oxo-1H-pyrazol-4-yl]oxy]-2,5-dichlorophenyl]ethyl N-[4-(diethylamino)phenyl]carbamate
CID 91605122
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-piperidin-1-ylphenyl)acetamide
CID 4164895
4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl cyanide
CID 56698539
N-(4-fluorophenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093193
3-[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-N-(3,5-dimethylphenyl)-3-oxopropanamide
CID 3911356
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[4-methyl-3-oxo-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]amino]phenyl]butanamide
CID 54137044
3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[3-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,4,6-trichlorophenyl)-1H-pyrazol-5-yl]benzamide
CID 54425765
3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[(4R)-4-[(4-methoxyphenyl)diazenyl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
CID 99649711
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(2-methylphenyl)acetamide
CID 3587302
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4S)-3-(2-chlorophenyl)imino-5-oxo-4-(1-phenyltetrazol-5-yl)sulfanylpyrazolidin-1-yl]phenyl]acetamide
CID 135680190
3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]-N-[4-(3-ethyl-4-methylpiperidin-1-yl)-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
CID 21437152

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[5-(4-chlorophenyl)-4-(3,4-dichlorophenoxy)-3-oxo-1H-pyrazol-2-yl]phenyl]acetamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[5-(4-chlorophenyl)-4-(3,4-dichlorophenoxy)-3-oxo-1H-pyrazol-2-yl]phenyl]acetamide (CID 91326607) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[5-(4-chlorophenyl)-4-(3,4-dichlorophenoxy)-3-oxo-1H-pyrazol-2-yl]phenyl]acetamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[5-(4-chlorophenyl)-4-(3,4-dichlorophenoxy)-3-oxo-1H-pyrazol-2-yl]phenyl]acetamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[5-(4-chlorophenyl)-4-(3,4-dichlorophenoxy)-3-oxo-1H-pyrazol-2-yl]phenyl]acetamide is CCC(C)(C)c1ccc(OCC(=O)Nc2ccc(-n3[nH]c(-c4ccc(Cl)cc4)c(Oc4ccc(Cl)c(Cl)c4)c3=O)cc2)c(C(C)(C)CC)c1.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[5-(4-chlorophenyl)-4-(3,4-dichlorophenoxy)-3-oxo-1H-pyrazol-2-yl]phenyl]acetamide?
The InChIKey is LBHLYNVKDSPTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40Cl3N3O4/c1-7-38(3,4)25-11-20-33(30(21-25)39(5,6)8-2)48-23-34(46)43-27-14-16-28(17-15-27)45-37(47)36(49-29-18-19-31(41)32(42)22-29)35(44-45)24-9-12-26(40)13-10-24/h9-22,44H,7-8,23H2,1-6H3,(H,43,46).
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[5-(4-chlorophenyl)-4-(3,4-dichlorophenoxy)-3-oxo-1H-pyrazol-2-yl]phenyl]acetamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[5-(4-chlorophenyl)-4-(3,4-dichlorophenoxy)-3-oxo-1H-pyrazol-2-yl]phenyl]acetamide has a molecular weight of 721.13 g/mol, XLogP of 10.98, 12 rotatable bonds, 2 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-[4-[5-(4-chlorophenyl)-4-(3,4-dichlorophenoxy)-3-oxo-1H-pyrazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 91326607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).