Chemical ID: 6613618

CCCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Oc4ccccc4)CCCN(C)C)O
Chemical ID:
6613618
Name [?]:
1-(3-dimethylaminopropyl)-3-hydroxy-4-(2-methyl-4-propoxy-benzoyl)-5-(3-phenoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(c(c1)C)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Oc4ccccc4)CCCN(C)C)O
InChi [?]:
InChI=1/C32H36N2O5/c1-5-19-38-25-15-16-27(22(2)20-25)30(35)28-29(34(32(37)31(28)36)18-10-17-33(3)4)23-11-9-14-26(21-23)39-24-12-7-6-8-13-24/h6-9,11-16,20-21,29,36H,5,10,17-19H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,11,37,38,2,30,29,31,22,34,21,28,32,23,6,7,35,33,3,10,25,9,20,27,5,24,8,14,19,12,15,16,36,18,13,39,17,4,26/E:(3,4)(7,8)(12,13)/rA:39cCCCOCCCCCCCCOCCCONCCCCCCCOCCCCCCCCCNCCO/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;s24;s26;s27;d28;s29;d30;d27s31;s18;s33;s34;s35;s36;s36;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C32H36N2O5
All Atoms:39
Heavy Atoms:39
Chiral Atoms:1
ZAP Information [?]
Total:12.9262
Area:775.05
Solvation:-6.45006
Coulombic:-64.3124
Bond Count [?]
All:42
Single:30
Double:12
Rotors:12
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:528.639
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:6.02
LogP (Chemaxon):1.83

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