Chemical ID: 7019783

CCCOc1ccc(cc1)C2C(=C(C(=O)N2Cc3ccccc3)O)C(=O)c4cc(ccc4C)C
Chemical ID:
7019783
Name [?]:
1-benzyl-4-(2,5-dimethylbenzoyl)-3-hydroxy-5-(4-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C2C(=C(C(=O)N2Cc3ccccc3)O)C(=O)c4cc(ccc4C)C
InChi [?]:
InChI=1/C29H29NO4/c1-4-16-34-23-14-12-22(13-15-23)26-25(27(31)24-17-19(2)10-11-20(24)3)28(32)29(33)30(26)18-21-8-6-5-7-9-21/h5-15,17,26,32H,4,16,18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,34,33,2,21,20,22,19,23,30,31,7,9,6,10,3,28,17,29,32,18,8,5,27,12,11,25,13,14,16,26,24,15,4/E:(6,7)(8,9)(12,13)(14,15)/rA:34cCCCOCCCCCCCCCCONCCCCCCCOCOCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s11s14;s16;s17;s18;d19;s20;d21;d18s22;s13;s12;d25;s25;s27;d28;s29;d30;d27s31;s32;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H29NO4
All Atoms:63
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:11.3662
Area:664.57
Solvation:-5.24809
Coulombic:-53.1267
Bond Count [?]
All:37
Single:25
Double:12
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:455.545
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:6.48
LogP (Chemaxon):5.49

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