Chemical ID: 4404781

CCOc1cc(ccc1O)C2C(=C(C(=O)N2CCOC)O)C(=O)c3ccccc3
Chemical ID:
4404781
Name [?]:
4-benzoyl-5-(3-ethoxy-4-hydroxy-phenyl)-3-hydroxy-1-(2-methoxyethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cc(ccc1O)C2C(=C(C(=O)N2CCOC)O)C(=O)c3ccccc3
InChi [?]:
InChI=1/C22H23NO6/c1-3-29-17-13-15(9-10-16(17)24)19-18(20(25)14-7-5-4-6-8-14)21(26)22(27)23(19)11-12-28-2/h4-10,13,19,24,26H,3,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,2,27,26,28,25,29,7,8,17,18,5,24,6,9,4,12,11,22,13,14,16,10,23,21,15,19,3/E:(5,6)(7,8)/rA:29cCCOCCCCCCOCCCCONCCOCOCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s13;s12;d22;s22;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H23NO6
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:8.20806
Area:610.787
Solvation:-7.06162
Coulombic:-74.7124
Bond Count [?]
All:31
Single:22
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:397.421
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:2.94
LogP (Chemaxon):1.87

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