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Chemical ID: 7022828
Chemical ID:
7022828
Name [?]:
1-(2-dimethylaminoethyl)-4-(4-ethoxy-2-methyl-benzoyl)-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
InChi [?]:
InChI=1/C30H40N2O6/c1-7-9-10-17-38-24-14-11-21(19-25(24)36-6)27-26(29(34)30(35)32(27)16-15-31(4)5)28(33)23-13-12-22(37-8-2)18-20(23)3/h11-14,18-19,27,34H,7-10,15-17H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,38,35,24,25,14,2,37,3,4,9,31,30,8,22,21,5,33,11,34,10,32,29,7,12,16,15,27,17,18,23,20,28,26,19,13,36,6/E:(4,5)/rA:38cCCCCCOCCCCCCOCCCCCONCCNCCOCOCCCCCCCOCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H40N2O6 |
All Atoms: | 78 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2065 |
Area: | 810.876 |
Solvation: | -8.06538 |
Coulombic: | -70.5092 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 524.648 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 5.31 |
LogP (Chemaxon): | 1.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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