Chemical ID: 7033821

CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OCC)OCC=C)CCCOC)O
Chemical ID:
7033821
Name [?]:
5-(4-allyloxy-3-ethoxy-phenyl)-4-(4-ethoxybenzoyl)-3-hydroxy-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OCC)OCC=C)CCCOC)O
InChi [?]:
InChI=1/C28H33NO7/c1-5-16-36-22-14-11-20(18-23(22)35-7-3)25-24(27(31)28(32)29(25)15-8-17-33-4)26(30)19-9-12-21(13-10-19)34-6-2/h5,9-14,18,25,31H,1,6-8,15-17H2,2-4H3
InChi Info:
AuxInfo=1/0/N:30,1,26,35,29,2,25,32,6,8,19,5,9,20,31,28,33,23,7,18,4,21,22,12,17,10,13,14,16,11,36,15,34,3,24,27/E:(9,10)(12,13)/rA:36cCCOCCCCCCCOCCCONCCCCCCCOCCOCCCCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s25;s21;s27;s28;d29;s16;s31;s32;s33;s34;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H33NO7
All Atoms:69
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:9.73495
Area:790.422
Solvation:-10.0256
Coulombic:-72.9995
Bond Count [?]
All:38
Single:28
Double:10
Rotors:14
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:495.564
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:4.3
LogP (Chemaxon):2.78

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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