Chemical ID: 7018880

CCOc1cc(ccc1O)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4cc(ccc4C)C
Chemical ID:
7018880
Name [?]:
4-(2,5-dimethylbenzoyl)-5-(3-ethoxy-4-hydroxy-phenyl)-3-hydroxy-1-(3-morpholinopropyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cc(ccc1O)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4cc(ccc4C)C
InChi [?]:
InChI=1/C28H34N2O6/c1-4-36-23-17-20(8-9-22(23)31)25-24(26(32)21-16-18(2)6-7-19(21)3)27(33)28(34)30(25)11-5-10-29-12-14-35-15-13-29/h6-9,16-17,25,31,33H,4-5,10-15H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,36,35,2,18,32,33,7,8,19,17,21,25,22,24,30,5,31,34,6,29,9,4,12,11,27,13,14,20,16,10,28,26,15,23,3/E:(12,13)(14,15)/rA:36cCCOCCCCCCOCCCCONCCCNCCOCCOCOCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s21;s22;s23;s20s24;s13;s12;d27;s27;s29;d30;s31;d32;d29s33;s34;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H34N2O6
All Atoms:70
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:11.0041
Area:740.087
Solvation:-7.49805
Coulombic:-79.6342
Bond Count [?]
All:39
Single:30
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:494.579
H-Bond Donors:2
H-Bond Acceptors:8
XLogP:3.82
LogP (Chemaxon):0.92

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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