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Chemical ID: 6117359
Chemical ID:
6117359
Name [?]:
1-(3-dibutylaminopropyl)-3-hydroxy-5-(3-hydroxyphenyl)-4-(4-methoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCN(CCCC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)OC)c3cccc(c3)O
InChi [?]:
InChI=1/C29H38N2O5/c1-4-6-16-30(17-7-5-2)18-9-19-31-26(22-10-8-11-23(32)20-22)25(28(34)29(31)35)27(33)21-12-14-24(36-3)15-13-21/h8,10-15,20,26,32,34H,4-7,9,16-19H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,9,29,2,8,3,7,32,11,31,33,23,27,24,26,4,6,10,12,35,22,30,34,25,15,14,20,16,17,5,13,36,21,19,18,28/E:(1,2)(4,5)(6,7)(12,13)(14,15)(16,17)/rA:36cCCCCNCCCCCCCNCCCCOOCOCCCCCCOCCCCCCCO/rB:s1;s2;s3;s4;s5;s6;s7;s8;s5;s10;s11;s12;s13;s14;d15;s13s16;d17;s16;s15;d20;s20;s22;d23;s24;d25;d22s26;s25;s28;s14;s30;d31;s32;d33;d30s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N2O5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.4917 |
Area: | 792.598 |
Solvation: | -6.32326 |
Coulombic: | -72.5908 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 494.622 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 5.62 |
LogP (Chemaxon): | 1.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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