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Chemical ID: 7015978
Chemical ID:
7015978
Name [?]:
4-(3-butoxybenzoyl)-1-(2-diethylaminoethyl)-3-hydroxy-5-(4-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccncc3)CCN(CC)CC)O
InChi [?]:
InChI=1/C26H33N3O4/c1-4-7-17-33-21-10-8-9-20(18-21)24(30)22-23(19-11-13-27-14-12-19)29(26(32)25(22)31)16-15-28(5-2)6-3/h8-14,18,23,31H,4-7,15-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,30,32,2,29,31,3,8,9,7,21,25,22,24,27,26,4,11,20,10,6,14,19,12,15,16,23,28,18,13,33,17,5/E:(2,3)(5,6)(11,12)(13,14)/rA:33cCCCCOCCCCCCCOCCCONCCCCNCCCCNCCCCO/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;s28;s31;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H33N3O4 |
All Atoms: | 66 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.3242 |
Area: | 736.792 |
Solvation: | -6.09556 |
Coulombic: | -59.6587 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 451.558 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.91 |
LogP (Chemaxon): | -0.07 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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