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Chemical ID: 7014977
Chemical ID:
7014977
Name [?]:
5-(4-butoxy-3-methoxy-phenyl)-1-(3-dimethylaminopropyl)-4-(3-ethoxybenzoyl)-3-hydroxy-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3cccc(c3)OCC
InChi [?]:
InChI=1/C29H38N2O6/c1-6-8-17-37-23-14-13-20(19-24(23)35-5)26-25(27(32)21-11-9-12-22(18-21)36-7-2)28(33)29(34)31(26)16-10-15-30(3)4/h9,11-14,18-19,26,33H,6-8,10,15-17H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,37,24,25,13,2,36,3,31,21,30,32,8,7,22,20,4,34,10,9,29,33,6,11,15,14,27,16,17,23,19,28,26,18,12,35,5/E:(3,4)/rA:37cCCCCOCCCCCCOCCCCCONCCCNCCOCOCCCCCCOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;s14;d15;s16;d17;s14s17;s19;s20;s21;s22;s23;s23;s16;s15;d27;s27;s29;d30;s31;d32;d29s33;s33;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N2O6 |
All Atoms: | 75 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2341 |
Area: | 815.647 |
Solvation: | -9.15706 |
Coulombic: | -68.9633 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 510.622 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.66 |
LogP (Chemaxon): | 0.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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