Chemical ID: 7015978

CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccncc3)CCN(CC)CC)O
Chemical ID:
7015978
Name [?]:
4-(3-butoxybenzoyl)-1-(2-diethylaminoethyl)-3-hydroxy-5-(4-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccncc3)CCN(CC)CC)O
InChi [?]:
InChI=1/C26H33N3O4/c1-4-7-17-33-21-10-8-9-20(18-21)24(30)22-23(19-11-13-27-14-12-19)29(26(32)25(22)31)16-15-28(5-2)6-3/h8-14,18,23,31H,4-7,15-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,30,32,2,29,31,3,8,9,7,21,25,22,24,27,26,4,11,20,10,6,14,19,12,15,16,23,28,18,13,33,17,5/E:(2,3)(5,6)(11,12)(13,14)/rA:33cCCCCOCCCCCCCOCCCONCCCCNCCCCNCCCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s18;s26;s27;s28;s29;s28;s31;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H33N3O4
All Atoms:66
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:12.3242
Area:736.792
Solvation:-6.09556
Coulombic:-59.6587
Bond Count [?]
All:35
Single:26
Double:9
Rotors:12
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:451.558
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.91
LogP (Chemaxon):-0.07

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