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Chemical ID: 7033821
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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