Chemical ID: 4635278

CC(C)(C)c1ccc(cc1)OCCOc2ccc(cc2)C=C3C(=O)NN(C3=O)c4ccccc4
Chemical ID:
4635278
Name [?]:
1-phenyl-4-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylene]pyrazolidine-3,5-dione
SMILES [?]:
CC(C)(C)c1ccc(cc1)OCCOc2ccc(cc2)C=C3C(=O)NN(C3=O)c4ccccc4
InChi [?]:
InChI=1/C28H28N2O4/c1-28(2,3)21-11-15-24(16-12-21)34-18-17-33-23-13-9-20(10-14-23)19-25-26(31)29-30(27(25)32)22-7-5-4-6-8-22/h4-16,19H,17-18H2,1-3H3,(H,29,31)
InChi Info:
AuxInfo=1/1/N:1,3,4,32,31,33,30,34,17,19,6,10,16,20,7,9,13,12,21,18,5,29,15,8,22,23,27,2,25,26,24,28,14,11/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:34nCCCCCCCCCCOCCOCCCCCCCCCONNCOCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s18;w21;s22;d23;s23;s25;s22s26;d27;s26;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H28N2O4
All Atoms:34
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:12.2214
Area:715.324
Solvation:-5.66169
Coulombic:-50.5585
Bond Count [?]
All:37
Single:25
Double:12
Rotors:8
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:456.533
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:5.84
LogP (Chemaxon):5.5

Name Annotations

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Descriptor Annotations

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