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Chemical ID: 7015053
Chemical ID:
7015053
Name [?]:
4-(3-butoxybenzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5-(4-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccncc3)CCCN(C)C)O
InChi [?]:
InChI=1/C25H31N3O4/c1-4-5-16-32-20-9-6-8-19(17-20)23(29)21-22(18-10-12-26-13-11-18)28(25(31)24(21)30)15-7-14-27(2)3/h6,8-13,17,22,30H,4-5,7,14-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,30,31,2,3,8,27,9,7,21,25,22,24,28,26,4,11,20,10,6,14,19,12,15,16,23,29,18,13,32,17,5/E:(2,3)(10,11)(12,13)/rA:32cCCCCOCCCCCCCOCCCONCCCCNCCCCCNCCO/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;s29;s29;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H31N3O4 |
All Atoms: | 63 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5983 |
Area: | 717.06 |
Solvation: | -6.32821 |
Coulombic: | -59.0938 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 437.531 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.42 |
LogP (Chemaxon): | -0.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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