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Chemical ID: 7033787
Chemical ID:
7033787
Name [?]:
4-(4-ethoxybenzoyl)-5-(3-ethoxy-4-propoxy-phenyl)-3-hydroxy-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2CCCOC)O)C(=O)c3ccc(cc3)OCC
InChi [?]:
InChI=1/C28H35NO7/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/h9-14,18,25,31H,5-8,15-17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,36,13,24,2,35,12,21,29,33,7,30,32,6,20,3,22,9,28,8,31,5,10,15,14,26,16,17,19,27,25,18,23,34,11,4/E:(9,10)(12,13)/rA:36cCCCOCCCCCCOCCCCCCONCCCOCOCOCCCCCCOCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s12;s8;s14;d15;s16;d17;s14s17;s19;s20;s21;s22;s23;s16;s15;d26;s26;s28;d29;s30;d31;d28s32;s31;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H35NO7 |
All Atoms: | 71 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0392 |
Area: | 796.082 |
Solvation: | -9.86287 |
Coulombic: | -71.8511 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 497.58 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.47 |
LogP (Chemaxon): | 2.85 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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