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

C39H41Cl2N3O4 — CID 20680136

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[4-(3-chlorophenoxy)-3-(4-chlorophenyl)-5-oxo-4H-pyrazol-1-yl]phenyl]acetamide
SMILESCCC(C)(C)c1ccc(OCC(=O)Nc2ccc(N3N=C(c4ccc(Cl)cc4)C(Oc4cccc(Cl)c4)C3=O)cc2)c(C(C)(C)CC)c1
InChIInChI=1S/C39H41Cl2N3O4/c1-7-38(3,4)26-14-21-33(32(22-26)39(5,6)8-2)47-24-34(45)42-29-17-19-30(20-18-29)44-37(46)36(48-31-11-9-10-28(41)23-31)35(43-44)25-12-15-27(40)16-13-25/h9-23,36H,7-8,24H2,1-6H3,(H,42,45)
InChIKeyRIPLVGDKQJIJBH-UHFFFAOYSA-N
MW686.68 g/mol
LogP9.58
Rot. Bonds12

About 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

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 (PubChem CID 20680136) has the molecular formula C39H41Cl2N3O4 and a molecular weight of 686.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[4-(3-chlorophenoxy)-3-(4-chlorophenyl)-5-oxo-4H-pyrazol-1-yl]phenyl]acetamide
PubChem CID20680136
Molecular FormulaC39H41Cl2N3O4
Molecular Weight686.68 g/mol
Exact Mass685.25
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[4-(3-chlorophenoxy)-3-(4-chlorophenyl)-5-oxo-4H-pyrazol-1-yl]phenyl]acetamide
SMILESCCC(C)(C)c1ccc(OCC(=O)Nc2ccc(N3N=C(c4ccc(Cl)cc4)C(Oc4cccc(Cl)c4)C3=O)cc2)c(C(C)(C)CC)c1
InChIInChI=1S/C39H41Cl2N3O4/c1-7-38(3,4)26-14-21-33(32(22-26)39(5,6)8-2)47-24-34(45)42-29-17-19-30(20-18-29)44-37(46)36(48-31-11-9-10-28(41)23-31)35(43-44)25-12-15-27(40)16-13-25/h9-23,36H,7-8,24H2,1-6H3,(H,42,45)
InChIKeyRIPLVGDKQJIJBH-UHFFFAOYSA-N
XLogP9.58
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.68
LogP ≤ 59.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-piperidin-1-ylphenyl)acetamide
CID 4164895
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
4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]benzoyl cyanide
CID 56698539
3-[4-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-N-(3,5-dimethylphenyl)-3-oxopropanamide
CID 3911356
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-[4-[(4S)-3-(2-chlorophenyl)imino-5-oxo-4-(1-phenyltetrazol-5-yl)sulfanylpyrazolidin-1-yl]phenyl]acetamide
CID 135680190
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(2-methylphenyl)acetamide
CID 3587302
3-[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-2-methoxy-3-oxo-N-phenylpropanamide
CID 22765488
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[[4-(6-methylbenzotriazol-1-yl)-3-(2-methylphenyl)imino-5-oxopyrazolidin-1-yl]methyl]phenyl]acetamide
CID 136918627
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
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[3-ethoxy-4-phenyl-5-(2H-tetrazol-5-ylsulfanyloxy)pyrazol-1-yl]phenyl]acetamide
CID 88664200

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(C)c1ccc(OCC(=O)Nc2ccc(N3N=C(c4ccc(Cl)cc4)C(Oc4cccc(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-[4-(3-chlorophenoxy)-3-(4-chlorophenyl)-5-oxo-4H-pyrazol-1-yl]phenyl]acetamide?
The InChIKey is RIPLVGDKQJIJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41Cl2N3O4/c1-7-38(3,4)26-14-21-33(32(22-26)39(5,6)8-2)47-24-34(45)42-29-17-19-30(20-18-29)44-37(46)36(48-31-11-9-10-28(41)23-31)35(43-44)25-12-15-27(40)16-13-25/h9-23,36H,7-8,24H2,1-6H3,(H,42,45).
What are the key properties of 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?
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 has a molecular weight of 686.68 g/mol, XLogP of 9.58, 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-[4-[4-(3-chlorophenoxy)-3-(4-chlorophenyl)-5-oxo-4H-pyrazol-1-yl]phenyl]acetamide is sourced from PubChem (CID 20680136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).