Chemical ID: 7033890

CCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(cc3)OCC
Chemical ID:
7033890
Name [?]:
5-(4-butoxy-3-ethoxy-phenyl)-1-(2-dimethylaminoethyl)-4-(4-ethoxybenzoyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(cc3)OCC
InChi [?]:
InChI=1/C29H38N2O6/c1-6-9-18-37-23-15-12-21(19-24(23)36-8-3)26-25(28(33)29(34)31(26)17-16-30(4)5)27(32)20-10-13-22(14-11-20)35-7-2/h10-15,19,26,33H,6-9,16-18H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,37,14,24,25,2,36,13,3,30,34,8,31,33,7,22,21,4,10,29,9,32,6,11,16,15,27,17,18,23,20,28,26,19,35,12,5/E:(4,5)(10,11)(13,14)/rA:37cCCCCOCCCCCCOCCCCCCONCCNCCOCOCCCCCCOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s13;s9;s15;d16;s17;d18;s15s18;s20;s21;s22;s23;s23;s17;s16;d27;s27;s29;d30;s31;d32;d29s33;s32;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H38N2O6
All Atoms:75
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:11.5748
Area:812.749
Solvation:-8.74395
Coulombic:-69.5715
Bond Count [?]
All:39
Single:30
Double:9
Rotors:14
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:510.622
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:4.72
LogP (Chemaxon):0.81

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