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Chemical ID: 7017740
Chemical ID:
7017740
Name [?]:
4-(3-butoxybenzoyl)-1-(3-diethylaminopropyl)-3-hydroxy-5-(4-isopropylphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)C)CCCN(CC)CC)O
InChi [?]:
InChI=1/C31H42N2O4/c1-6-9-20-37-26-13-10-12-25(21-26)29(34)27-28(24-16-14-23(15-17-24)22(4)5)33(31(36)30(27)35)19-11-18-32(7-2)8-3/h10,12-17,21-22,28,35H,6-9,11,18-20H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,34,36,27,28,2,33,35,3,8,30,9,7,22,24,21,25,31,29,4,11,26,23,20,10,6,14,19,12,15,16,32,18,13,37,17,5/E:(2,3)(4,5)(7,8)(14,15)(16,17)/rA:37cCCCCOCCCCCCCOCCCONCCCCCCCCCCCCCNCCCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s26;s26;s18;s29;s30;s31;s32;s33;s32;s35;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H42N2O4 |
All Atoms: | 79 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 15.3834 |
Area: | 835.605 |
Solvation: | -5.50672 |
Coulombic: | -57.474 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 506.676 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.93 |
LogP (Chemaxon): | 2.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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