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Chemical ID: 7015000
Chemical ID:
7015000
Name [?]:
1-(3-dimethylaminopropyl)-3-hydroxy-5-(3-methoxy-4-pentoxy-phenyl)-4-(3-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3cccc(c3)OCCC
InChi [?]:
InChI=1/C31H42N2O6/c1-6-8-9-19-39-25-15-14-22(21-26(25)37-5)28-27(30(35)31(36)33(28)17-11-16-32(3)4)29(34)23-12-10-13-24(20-23)38-18-7-2/h10,12-15,20-21,28,35H,6-9,11,16-19H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,39,25,26,14,2,38,3,4,32,22,31,33,9,8,23,21,37,5,35,11,10,30,34,7,12,16,15,28,17,18,24,20,29,27,19,13,36,6/E:(3,4)/rA:39cCCCCCOCCCCCCOCCCCCONCCCNCCOCOCCCCCCOCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s10;s15;d16;s17;d18;s15s18;s20;s21;s22;s23;s24;s24;s17;s16;d28;s28;s30;d31;s32;d33;d30s34;s34;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H42N2O6 |
All Atoms: | 81 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7141 |
Area: | 872.837 |
Solvation: | -9.10681 |
Coulombic: | -69.7471 |
Bond Count [?]
All: | 41 |
Single: | 32 |
Double: | 9 |
Rotors: | 16 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 538.675 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 5.59 |
LogP (Chemaxon): | 1.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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