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Chemical ID: 7017731
Chemical ID:
7017731
Name [?]:
4-(3-butoxybenzoyl)-1-(3-diethylaminopropyl)-3-hydroxy-5-(4-propoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)OCCC)CCCN(CC)CC)O
InChi [?]:
InChI=1/C31H42N2O5/c1-5-9-21-38-26-13-10-12-24(22-26)29(34)27-28(23-14-16-25(17-15-23)37-20-6-2)33(31(36)30(27)35)19-11-18-32(7-3)8-4/h10,12-17,22,28,35H,5-9,11,18-21H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,29,35,37,2,28,34,36,3,8,31,9,7,21,25,22,24,32,30,27,4,11,20,10,23,6,14,19,12,15,16,33,18,13,38,17,26,5/E:(3,4)(7,8)(14,15)(16,17)/rA:38cCCCCOCCCCCCCOCCCONCCCCCCCOCCCCCCNCCCCO/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;s27;s28;s18;s30;s31;s32;s33;s34;s33;s36;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H42N2O5 |
All Atoms: | 80 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.6283 |
Area: | 860.473 |
Solvation: | -6.88354 |
Coulombic: | -63.815 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 16 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 522.676 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.22 |
LogP (Chemaxon): | 1.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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