Chemical ID: 7034555

CCOc1cccc(c1)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccccc4
Chemical ID:
7034555
Name [?]:
4-benzoyl-5-(3-ethoxyphenyl)-3-hydroxy-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cccc(c1)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccccc4
InChi [?]:
InChI=1/C25H22N2O4/c1-2-31-20-12-6-11-19(14-20)22-21(23(28)18-9-4-3-5-10-18)24(29)25(30)27(22)16-17-8-7-13-26-15-17/h3-15,22,29H,2,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,29,28,30,6,19,18,27,31,7,5,20,9,22,16,17,26,8,4,11,10,24,12,13,21,15,25,23,14,3/E:(4,5)(9,10)/rA:31cCCOCCCCCCCCCCONCCCCCNCOCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;d11;s12;d13;s10s13;s15;s16;s17;d18;s19;d20;d17s21;s12;s11;d24;s24;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H22N2O4
All Atoms:53
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:10.4664
Area:640.782
Solvation:-5.55311
Coulombic:-56.2232
Bond Count [?]
All:34
Single:22
Double:12
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:414.453
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.99
LogP (Chemaxon):2.32

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