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Chemical ID: 7029784
Chemical ID:
7029784
Name [?]:
1-(2-diethylaminoethyl)-4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-5-(4-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(CC)CC)O)C(=O)c3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C28H34N2O6/c1-4-15-34-21-10-7-19(8-11-21)25-24(27(32)28(33)30(25)14-13-29(5-2)6-3)26(31)20-9-12-22-23(18-20)36-17-16-35-22/h7-12,18,25,32H,4-6,13-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,21,23,2,20,22,7,9,28,6,10,29,18,17,3,35,34,32,8,27,5,30,31,12,11,25,13,14,19,16,26,24,15,4,36,33/E:(2,3)(5,6)(7,8)(10,11)/rA:36cCCCOCCCCCCCCCCONCCNCCCCOCOCCCCCCOCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s19;s22;s13;s12;d25;s25;s27;d28;s29;d30;d27s31;s31;s33;s34;s30s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H34N2O6 |
All Atoms: | 70 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1101 |
Area: | 767.833 |
Solvation: | -7.08567 |
Coulombic: | -71.49 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 494.579 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.21 |
LogP (Chemaxon): | 0.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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