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Chemical ID: 7015209
Chemical ID:
7015209
Name [?]:
4-(3-butoxybenzoyl)-3-hydroxy-1-(2-methoxyethyl)-5-(4-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccncc3)CCOC)O
InChi [?]:
InChI=1/C23H26N2O5/c1-3-4-13-30-18-7-5-6-17(15-18)21(26)19-20(16-8-10-24-11-9-16)25(12-14-29-2)23(28)22(19)27/h5-11,15,20,27H,3-4,12-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,2,3,8,9,7,21,25,22,24,26,4,27,11,20,10,6,14,19,12,15,16,23,18,13,30,17,28,5/E:(8,9)(10,11)/rA:30cCCCCOCCCCCCCOCCCONCCCCNCCCCOCO/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;s18;s26;s27;s28;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N2O5 |
All Atoms: | 56 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.74433 |
Area: | 654.087 |
Solvation: | -6.60785 |
Coulombic: | -62.4216 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 410.463 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.02 |
LogP (Chemaxon): | 1.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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