Chemical ID: 7035689

CCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccc(cc3)F
Chemical ID:
7035689
Name [?]:
5-(4-butoxy-3-ethoxy-phenyl)-1-(3-dimethylaminopropyl)-4-(4-fluorobenzoyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccc(cc3)F
InChi [?]:
InChI=1/C28H35FN2O5/c1-5-7-17-36-22-14-11-20(18-23(22)35-6-2)25-24(26(32)19-9-12-21(29)13-10-19)27(33)28(34)31(25)16-8-15-30(3)4/h9-14,18,25,33H,5-8,15-17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,14,25,26,2,13,3,22,31,35,8,32,34,7,23,21,4,10,30,9,33,6,11,16,15,28,17,18,36,24,20,29,27,19,12,5/E:(3,4)(9,10)(12,13)/rA:36cCCCCOCCCCCCOCCCCCCONCCCNCCOCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s13;s9;s15;d16;s17;d18;s15s18;s20;s21;s22;s23;s24;s24;s17;s16;d28;s28;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H35FN2O5
All Atoms:71
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:11.0838
Area:783.555
Solvation:-8.50505
Coulombic:-65.8203
Bond Count [?]
All:38
Single:29
Double:9
Rotors:13
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:498.586
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:4.91
LogP (Chemaxon):0.53

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