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Chemical ID: 7022830
Chemical ID:
7022830
Name [?]:
4-(4-allyloxy-2-methyl-benzoyl)-1-(2-dimethylaminoethyl)-3-hydroxy-5-(3-methoxy-4-pentoxy-phenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(cc3C)OCC=C
InChi [?]:
InChI=1/C31H40N2O6/c1-7-9-10-18-39-25-14-11-22(20-26(25)37-6)28-27(30(35)31(36)33(28)16-15-32(4)5)29(34)24-13-12-23(19-21(24)3)38-17-8-2/h8,11-14,19-20,28,35H,2,7,9-10,15-18H2,1,3-6H3
InChi Info:
AuxInfo=1/0/N:1,39,35,24,25,14,2,38,3,4,9,31,30,8,22,21,37,5,33,11,34,10,32,29,7,12,16,15,27,17,18,23,20,28,26,19,13,36,6/E:(4,5)/rA:39cCCCCCOCCCCCCOCCCCCONCCNCCOCOCCCCCCCOCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s10;s15;d16;s17;d18;s15s18;s20;s21;s22;s23;s23;s17;s16;d27;s27;s29;d30;s31;d32;d29s33;s34;s32;s36;s37;d38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H40N2O6 |
All Atoms: | 79 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7739 |
Area: | 835.346 |
Solvation: | -8.10976 |
Coulombic: | -72.2124 |
Bond Count [?]
All: | 41 |
Single: | 31 |
Double: | 10 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 536.659 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 5.5 |
LogP (Chemaxon): | 1.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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