Chemical ID: 6612901

CCCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C)CCN(CC)CC)O
Chemical ID:
6612901
Name [?]:
1-(2-diethylaminoethyl)-3-hydroxy-4-(2-methyl-4-propoxy-benzoyl)-5-(p-tolyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C)CCN(CC)CC)O
InChi [?]:
InChI=1/C28H36N2O4/c1-6-17-34-22-13-14-23(20(5)18-22)26(31)24-25(21-11-9-19(4)10-12-21)30(28(33)27(24)32)16-15-29(7-2)8-3/h9-14,18,25,32H,6-8,15-17H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,31,33,26,11,2,30,32,22,24,21,25,6,7,28,27,3,10,23,9,20,5,8,14,19,12,15,16,29,18,13,34,17,4/E:(2,3)(7,8)(9,10)(11,12)/rA:34cCCCOCCCCCCCCOCCCONCCCCCCCCCCNCCCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s8;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s18;s27;s28;s29;s30;s29;s32;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H36N2O4
All Atoms:34
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:12.5672
Area:716.719
Solvation:-5.35081
Coulombic:-56.5003
Bond Count [?]
All:36
Single:27
Double:9
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:464.597
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:5.47
LogP (Chemaxon):1.82

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