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Chemical ID: 6760488
Chemical ID:
6760488
Name [?]:
4-benzoyl-5-(3,4-diethoxyphenyl)-1-(1H-pyridin-5-ylmethyl)pyrrolidine-2,3-dione
SMILES [?]:
CCOc1ccc(cc1OCC)C2C(C(=O)C(=O)N2Cc3ccc[nH+]c3)C(=O)c4ccccc4
InChi [?]:
InChI=1/C27H26N2O5/c1-3-33-21-13-12-20(15-22(21)34-4-2)24-23(25(30)19-10-6-5-7-11-19)26(31)27(32)29(24)17-18-9-8-14-28-16-18/h5-16,23-24H,3-4,17H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,12,2,11,32,31,33,23,22,30,34,6,5,24,8,26,20,21,29,7,4,9,14,13,27,15,17,25,19,28,16,18,3,10/E:(6,7)(10,11)/rA:34cCCOCCCCCCOCCCCCOCONCCCCCN+CCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;s14;d15;s15;d17;s13s17;s19;s20;s21;d22;s23;d24;d21s25;s14;d27;s27;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H27N2O5+ |
All Atoms: | 61 |
Heavy Atoms: | 34 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -24.0532 |
Area: | 665.339 |
Solvation: | -40.6867 |
Coulombic: | -37.2839 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 459.514 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.87 |
LogP (Chemaxon): | 3.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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