Chemical ID: 7069611

CCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCOC)O)C(=O)C=Cc3ccccc3
Chemical ID:
7069611
Name [?]:
5-(3,4-diethoxyphenyl)-3-hydroxy-1-(2-methoxyethyl)-4-(3-phenylprop-2-enoyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCOC)O)C(=O)C=Cc3ccccc3
InChi [?]:
InChI=1/C26H29NO6/c1-4-32-21-14-12-19(17-22(21)33-5-2)24-23(25(29)26(30)27(24)15-16-31-3)20(28)13-11-18-9-7-6-8-10-18/h6-14,17,24,29H,4-5,15-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,22,2,11,31,30,32,29,33,27,6,26,5,19,20,8,28,7,24,4,9,14,13,15,16,18,25,23,17,21,3,10/E:(7,8)(9,10)/rA:33cCCOCCCCCCOCCCCCCONCCOCOCOCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s15;s14;d24;s24;w26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H29NO6
All Atoms:62
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:10.5379
Area:716.054
Solvation:-7.3635
Coulombic:-67.0411
Bond Count [?]
All:35
Single:25
Double:10
Rotors:11
Chiral:1
Rigid Segments:9
Chemical Properties
Molecular Weight:451.512
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:3.69
LogP (Chemaxon):2.75

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