Chemical ID: 7436427

CC1(CC(=C(C(=O)C1)C(=O)CCCN2C(=O)c3ccccc3C2=O)NCCc4ccc(c(c4)OC)OC)C
Chemical ID:
7436427
Name [?]:
2-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-4,4-dimethyl-6-oxo-1-cyclohexenyl]-4-oxo-butyl]isoindoline-1,3-dione
SMILES [?]:
CC1(CC(=C(C(=O)C1)C(=O)CCCN2C(=O)c3ccccc3C2=O)NCCc4ccc(c(c4)OC)OC)C
InChi [?]:
InChI=1/C30H34N2O6/c1-30(2)17-22(31-14-13-19-11-12-25(37-3)26(16-19)38-4)27(24(34)18-30)23(33)10-7-15-32-28(35)20-8-5-6-9-21(20)29(32)36/h5-6,8-9,11-12,16,31H,7,10,13-15,17-18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,38,37,35,19,20,12,18,21,11,29,30,27,26,13,33,3,8,28,17,22,4,9,6,31,32,5,15,23,2,25,14,10,7,16,24,36,34/E:(1,2)(5,6)(8,9)(20,21)(28,29)(35,36)/rA:38nCCCCCCOCCOCCCNCOCCCCCCCONCCCCCCCCOCOCC/rB:s1;s2;s3;d4;s5;d6;s2s6;s5;d9;s9;s11;s12;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s14s22;d23;s4;s25;s26;s27;s28;d29;s30;d31;d28s32;s32;s34;s31;s36;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C30H34N2O6
All Atoms:72
Heavy Atoms:38
Chiral Atoms:0
ZAP Information [?]
Total:12.1924
Area:795.451
Solvation:-7.69387
Coulombic:-67.811
Bond Count [?]
All:41
Single:30
Double:11
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:518.601
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:4.04
LogP (Chemaxon):3.26

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