[3-[N-acetyl-5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate

C39H44Cl4N4O5 — CID 21436972

IUPAC[3-[N-acetyl-5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c(N(C(C)=O)c2cc(OC(C)=O)n(-c3c(Cl)cc(Cl)cc3Cl)n2)c1
InChIInChI=1S/C39H44Cl4N4O5/c1-10-32(52-33-16-13-24(38(6,7)11-2)17-27(33)39(8,9)12-3)37(50)44-26-14-15-28(41)31(20-26)46(22(4)48)34-21-35(51-23(5)49)47(45-34)36-29(42)18-25(40)19-30(36)43/h13-21,32H,10-12H2,1-9H3,(H,44,50)
InChIKeySEHMFPNDHPMQNP-UHFFFAOYSA-N
MW790.62 g/mol
LogP11.27
Rot. Bonds13

About [3-[N-acetyl-5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate

[3-[N-acetyl-5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate (PubChem CID 21436972) has the molecular formula C39H44Cl4N4O5 and a molecular weight of 790.62 g/mol. Its IUPAC name is [3-[N-acetyl-5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-[N-acetyl-5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate
PubChem CID21436972
Molecular FormulaC39H44Cl4N4O5
Molecular Weight790.62 g/mol
Exact Mass788.21
IUPAC Name[3-[N-acetyl-5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate
SMILESCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c(N(C(C)=O)c2cc(OC(C)=O)n(-c3c(Cl)cc(Cl)cc3Cl)n2)c1
InChIInChI=1S/C39H44Cl4N4O5/c1-10-32(52-33-16-13-24(38(6,7)11-2)17-27(33)39(8,9)12-3)37(50)44-26-14-15-28(41)31(20-26)46(22(4)48)34-21-35(51-23(5)49)47(45-34)36-29(42)18-25(40)19-30(36)43/h13-21,32H,10-12H2,1-9H3,(H,44,50)
InChIKeySEHMFPNDHPMQNP-UHFFFAOYSA-N
XLogP11.27
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.62
LogP ≤ 511.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[N-acetyl-5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate?
The IUPAC name of [3-[N-acetyl-5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate (CID 21436972) is [3-[N-acetyl-5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate.
What is the SMILES notation for [3-[N-acetyl-5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate?
The canonical SMILES for [3-[N-acetyl-5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c(N(C(C)=O)c2cc(OC(C)=O)n(-c3c(Cl)cc(Cl)cc3Cl)n2)c1.
What is the InChIKey of [3-[N-acetyl-5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate?
The InChIKey is SEHMFPNDHPMQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44Cl4N4O5/c1-10-32(52-33-16-13-24(38(6,7)11-2)17-27(33)39(8,9)12-3)37(50)44-26-14-15-28(41)31(20-26)46(22(4)48)34-21-35(51-23(5)49)47(45-34)36-29(42)18-25(40)19-30(36)43/h13-21,32H,10-12H2,1-9H3,(H,44,50).
What are the key properties of [3-[N-acetyl-5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate?
[3-[N-acetyl-5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate has a molecular weight of 790.62 g/mol, XLogP of 11.27, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[N-acetyl-5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chloroanilino]-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 21436972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).