Chemical ID: 4645682

CCCCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C)CCCN(C)C)O
Chemical ID:
4645682
Name [?]:
4-(4-butoxy-2-methyl-benzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5-(p-tolyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C)CCCN(C)C)O
InChi [?]:
InChI=1/C28H36N2O4/c1-6-7-17-34-22-13-14-23(20(3)18-22)26(31)24-25(21-11-9-19(2)10-12-21)30(28(33)27(24)32)16-8-15-29(4)5/h9-14,18,25,32H,6-8,15-17H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,27,12,32,33,2,3,29,23,25,22,26,7,8,30,28,4,11,24,10,21,6,9,15,20,13,16,17,31,19,14,34,18,5/E:(4,5)(9,10)(11,12)/rA:34cCCCCOCCCCCCCCOCCCONCCCCCCCCCCCNCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s9;d13;s13;d15;s16;d17;s17;s15s19;s20;s21;d22;s23;d24;d21s25;s24;s19;s28;s29;s30;s31;s31;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H36N2O4
All Atoms:34
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:12.7067
Area:727.63
Solvation:-5.48403
Coulombic:-56.3465
Bond Count [?]
All:36
Single:27
Double:9
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:464.597
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:5.55
LogP (Chemaxon):1.32

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