Chemical ID: 7015847

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OC)c3ccc(cc3)C(C)(C)C
Chemical ID:
7015847
Name [?]:
1-(2-diethylaminoethyl)-3-hydroxy-4-(3-methoxybenzoyl)-5-(4-tert-butylphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OC)c3ccc(cc3)C(C)(C)C
InChi [?]:
InChI=1/C28H36N2O4/c1-7-29(8-2)16-17-30-24(19-12-14-21(15-13-19)28(3,4)5)23(26(32)27(30)33)25(31)20-10-9-11-22(18-20)34-6/h9-15,18,24,32H,7-8,16-17H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,5,32,33,34,24,2,4,19,18,20,26,30,27,29,6,7,22,25,17,28,21,10,9,15,11,12,31,3,8,16,14,13,23/E:(1,2)(3,4,5)(7,8)(12,13)(14,15)/rA:34cCCNCCCCNCCCCOOCOCCCCCCOCCCCCCCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s21;s23;s9;s25;d26;s27;d28;d25s29;s28;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H36N2O4
All Atoms:70
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:13.0671
Area:741.114
Solvation:-5.46079
Coulombic:-56.9034
Bond Count [?]
All:36
Single:27
Double:9
Rotors:10
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:464.597
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:5.63
LogP (Chemaxon):1.72

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue