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Chemical ID: 7036068
Chemical ID:
7036068
Name [?]:
5-(4-allyloxy-3-ethoxy-phenyl)-1-(3-dimethylaminopropyl)-3-hydroxy-4-(4-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cc(ccc1OCC=C)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccc(cc3)OC
InChi [?]:
InChI=1/C28H34N2O6/c1-6-17-36-22-14-11-20(18-23(22)35-7-2)25-24(26(31)19-9-12-21(34-5)13-10-19)27(32)28(33)30(25)16-8-15-29(3)4/h6,9-14,18,25,32H,1,7-8,15-17H2,2-5H3
InChi Info:
AuxInfo=1/0/N:13,1,24,25,36,12,2,21,30,34,7,31,33,8,22,20,11,5,29,6,32,9,4,15,14,27,16,17,23,19,28,26,18,35,3,10/E:(3,4)(9,10)(12,13)/rA:36cCCOCCCCCCOCCCCCCCONCCCNCCOCOCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s6;s14;d15;s16;d17;s14s17;s19;s20;s21;s22;s23;s23;s16;s15;d27;s27;s29;d30;s31;d32;d29s33;s32;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H34N2O6 |
All Atoms: | 70 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.609 |
Area: | 783.548 |
Solvation: | -8.97968 |
Coulombic: | -70.1223 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 494.579 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.92 |
LogP (Chemaxon): | -0.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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